(3aS,9aS)-2-methoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i]isobenzofuran

ID: ALA4745636

PubChem CID: 162648269

Max Phase: Preclinical

Molecular Formula: C12H18O3

Molecular Weight: 210.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC1(C)C[C@@H]2OCC3=CCCC[C@]32O1

Standard InChI:  InChI=1S/C12H18O3/c1-11(13-2)7-10-12(15-11)6-4-3-5-9(12)8-14-10/h5,10H,3-4,6-8H2,1-2H3/t10-,11?,12-/m0/s1

Standard InChI Key:  WISNWCFAUUXHCB-PRWSFJOGSA-N

Molfile:  

 
     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.0901  -17.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866  -17.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3081  -17.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200  -18.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200  -19.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0294  -20.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7388  -19.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7380  -18.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3429  -18.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0122  -17.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0294  -18.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1972  -17.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920  -17.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2205  -18.4676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769  -18.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3531  -16.7806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  4 11  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
 11  8  1  0
  8  9  1  0
  9 10  1  0
 10 12  1  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
  2 14  1  0
 11 14  1  6
  1 15  1  0
 12 16  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA4745636

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 210.27

Molecular Weight (Monoisotopic): 210.1256

AlogP: 2.02

#Rotatable Bonds: 1

Polar Surface Area: 27.69

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.76

CX LogD: 1.76

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.62

Np Likeness Score: 2.44

References

1. Yanagimoto T,Kishimoto S,Kasai Y,Matsui N,Kubo M,Yamamoto H,Fukuyama Y,Imagawa H.  (2020)  Design and synthesis of dual active neovibsanin derivatives based on a chemical structure merging method.,  30  (20.0): [PMID:32800919] [10.1016/j.bmcl.2020.127497]

Source

Source(1):

• Scientific Literature