4-(furan-3-yl)-2,2-dimethylchroman-7-ol

ID: ALA3220675

PubChem CID: 90667270

Max Phase: Preclinical

Molecular Formula: C15H16O3

Molecular Weight: 244.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CC(c2ccoc2)c2ccc(O)cc2O1

Standard InChI:  InChI=1S/C15H16O3/c1-15(2)8-13(10-5-6-17-9-10)12-4-3-11(16)7-14(12)18-15/h3-7,9,13,16H,8H2,1-2H3

Standard InChI Key:  UEUDQDLOIUYWAQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   11.0583  -26.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2333  -26.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6458  -27.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3652  -26.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3641  -26.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0789  -27.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0771  -25.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7925  -26.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7959  -26.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5151  -27.3740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2320  -26.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5082  -25.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5045  -24.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6493  -27.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1688  -24.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9105  -23.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0861  -23.6169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8350  -24.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  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
 12 13  1  0
  8  7  2  0
  5 14  1  0
 13 15  1  0
  7  4  1  0
  8  9  1  0
  2  1  1  0
  4  5  2  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 13  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3220675

   4-(Furan-3-yl)-2,2-dimethyl-3,4-dihydrochromen-7-ol

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: 244.29

Molecular Weight (Monoisotopic): 244.1099

AlogP: 3.68

#Rotatable Bonds: 1

Polar Surface Area: 42.60

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.60

CX Basic pKa: ┄

CX LogP: 3.25

CX LogD: 3.25

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.83

Np Likeness Score: 1.97

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