dodecahydro-3a,6,6,9a-tetramethyl-naphtho[2,1-b]furan

ID: ALA3728760

Cas Number: 3738-00-9

PubChem CID: 107166

Max Phase: Preclinical

Molecular Formula: C16H28O

Molecular Weight: 236.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CCCC2(C)C1CCC1(C)OCCC12

Standard InChI:  InChI=1S/C16H28O/c1-14(2)8-5-9-15(3)12(14)6-10-16(4)13(15)7-11-17-16/h12-13H,5-11H2,1-4H3

Standard InChI Key:  YPZUZOLGGMJZJO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
    3.0843    1.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460    0.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6426    0.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547    2.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4601    2.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460   -1.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6426   -2.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6609   -1.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460   -2.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678   -1.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678    0.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460    0.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6609    0.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6572    1.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880   -2.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9973   -2.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0405   -0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8 13  1  0
  2  6  1  0
  3 13  1  0
 13 14  1  0
  9 15  1  0
  9 16  1  0
  2 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3728760

   Ambrox

Molecule Features

Natural Product: Yes

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: 236.40

Molecular Weight (Monoisotopic): 236.2140

AlogP: 4.41

#Rotatable Bonds: ┄

Polar Surface Area: 9.23

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.98

CX LogD: 3.98

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.61

Np Likeness Score: 2.98

References

1.  (2013)  Agent for inhibiting odor of pyrazine derivatives, 

Source

Source(1):

• Patent Bioactivity Data