2,2-dimethyl-4-phenylchroman-7-ol

ID: ALA3220415

Cas Number: 59257-81-7

PubChem CID: 20570531

Max Phase: Preclinical

Molecular Formula: C17H18O2

Molecular Weight: 254.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CC(c2ccccc2)c2ccc(O)cc2O1

Standard InChI:  InChI=1S/C17H18O2/c1-17(2)11-15(12-6-4-3-5-7-12)14-9-8-13(18)10-16(14)19-17/h3-10,15,18H,11H2,1-2H3

Standard InChI Key:  STFVJAGVPMVNJE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   12.8475  -21.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0234  -21.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4355  -22.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1587  -20.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1575  -21.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8715  -21.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8697  -20.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5842  -20.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5877  -21.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3060  -21.8235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0221  -20.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2992  -20.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2955  -19.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0086  -18.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0044  -18.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2879  -17.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5742  -18.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5819  -18.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4435  -21.8221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
  6  9  2  0
  8 12  1  0
  9 10  1  0
 10  2  1  0
  2 11  1  0
 11 12  1  0
  8  7  2  0
 13 14  2  0
  7  4  1  0
 14 15  1  0
  8  9  1  0
 15 16  2  0
  2  1  1  0
 16 17  1  0
  4  5  2  0
 17 18  2  0
 18 13  1  0
 12 13  1  0
  3  2  1  0
  5 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3220415

   2,2-Dimethyl-7-hydroxy-4-phenylchroman

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 254.33

Molecular Weight (Monoisotopic): 254.1307

AlogP: 4.09

#Rotatable Bonds: 1

Polar Surface Area: 29.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.63

CX Basic pKa: ┄

CX LogP: 4.11

CX LogD: 4.11

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.83

Np Likeness Score: 1.19

References

1. Oh S, Cho SW, Yang J, Sun HJ, Chung YS, Shin CS, Park SB.  (2011)  Discovery of a novel benzopyranyl compound as a potent in vitro and in vivo osteogenic agent,  2  (1): [10.1039/C0MD00149J]

Source

Source(1):

• Scientific Literature