(3aS,5aR,6R,9aS,10aR)-6-hydroxy-5a,9,10a-trimethyl-3-propan-2-ylidene-1,3a,4,5,6,7,9a,10-octahydrobenzo[f]azulen-2-one

C20H30O2 — CID 46887663

IUPAC(3aS,5aR,6R,9aS,10aR)-6-hydroxy-5a,9,10a-trimethyl-3-propan-2-ylidene-1,3a,4,5,6,7,9a,10-octahydrobenzo[f]azulen-2-one
SMILESCC1=CC[C@@H](O)[C@]2(C)CC[C@@H]3C(=C(C)C)C(=O)C[C@@]3(C)C[C@@H]12
InChIInChI=1S/C20H30O2/c1-12(2)18-14-8-9-20(5)15(13(3)6-7-17(20)22)10-19(14,4)11-16(18)21/h6,14-15,17,22H,7-11H2,1-5H3/t14-,15+,17-,19-,20-/m1/s1
InChIKeySEVCXVHBUBTDHK-DQIJQRSUSA-N
MW302.46 g/mol
LogP4.44
Rot. Bonds

About (3aS,5aR,6R,9aS,10aR)-6-hydroxy-5a,9,10a-trimethyl-3-propan-2-ylidene-1,3a,4,5,6,7,9a,10-octahydrobenzo[f]azulen-2-one

(3aS,5aR,6R,9aS,10aR)-6-hydroxy-5a,9,10a-trimethyl-3-propan-2-ylidene-1,3a,4,5,6,7,9a,10-octahydrobenzo[f]azulen-2-one (PubChem CID 46887663) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (3aS,5aR,6R,9aS,10aR)-6-hydroxy-5a,9,10a-trimethyl-3-propan-2-ylidene-1,3a,4,5,6,7,9a,10-octahydrobenzo[f]azulen-2-one.

Molecular Properties

Compound Name(3aS,5aR,6R,9aS,10aR)-6-hydroxy-5a,9,10a-trimethyl-3-propan-2-ylidene-1,3a,4,5,6,7,9a,10-octahydrobenzo[f]azulen-2-one
PubChem CID46887663
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(3aS,5aR,6R,9aS,10aR)-6-hydroxy-5a,9,10a-trimethyl-3-propan-2-ylidene-1,3a,4,5,6,7,9a,10-octahydrobenzo[f]azulen-2-one
SMILESCC1=CC[C@@H](O)[C@]2(C)CC[C@@H]3C(=C(C)C)C(=O)C[C@@]3(C)C[C@@H]12
InChIInChI=1S/C20H30O2/c1-12(2)18-14-8-9-20(5)15(13(3)6-7-17(20)22)10-19(14,4)11-16(18)21/h6,14-15,17,22H,7-11H2,1-5H3/t14-,15+,17-,19-,20-/m1/s1
InChIKeySEVCXVHBUBTDHK-DQIJQRSUSA-N
XLogP4.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3aS,5aR,6R,9aS,10aR)-6-hydroxy-5a,9,10a-trimethyl-3-propan-2-ylidene-1,3a,4,5,6,7,9a,10-octahydrobenzo[f]azulen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,5aR,6R,9aS,10aR)-6-hydroxy-5a,9,10a-trimethyl-3-propan-2-ylidene-1,3a,4,5,6,7,9a,10-octahydrobenzo[f]azulen-2-one?
The IUPAC name of (3aS,5aR,6R,9aS,10aR)-6-hydroxy-5a,9,10a-trimethyl-3-propan-2-ylidene-1,3a,4,5,6,7,9a,10-octahydrobenzo[f]azulen-2-one (CID 46887663) is (3aS,5aR,6R,9aS,10aR)-6-hydroxy-5a,9,10a-trimethyl-3-propan-2-ylidene-1,3a,4,5,6,7,9a,10-octahydrobenzo[f]azulen-2-one.
What is the SMILES notation for (3aS,5aR,6R,9aS,10aR)-6-hydroxy-5a,9,10a-trimethyl-3-propan-2-ylidene-1,3a,4,5,6,7,9a,10-octahydrobenzo[f]azulen-2-one?
The canonical SMILES for (3aS,5aR,6R,9aS,10aR)-6-hydroxy-5a,9,10a-trimethyl-3-propan-2-ylidene-1,3a,4,5,6,7,9a,10-octahydrobenzo[f]azulen-2-one is CC1=CC[C@@H](O)[C@]2(C)CC[C@@H]3C(=C(C)C)C(=O)C[C@@]3(C)C[C@@H]12.
What is the InChIKey of (3aS,5aR,6R,9aS,10aR)-6-hydroxy-5a,9,10a-trimethyl-3-propan-2-ylidene-1,3a,4,5,6,7,9a,10-octahydrobenzo[f]azulen-2-one?
The InChIKey is SEVCXVHBUBTDHK-DQIJQRSUSA-N. The full InChI is InChI=1S/C20H30O2/c1-12(2)18-14-8-9-20(5)15(13(3)6-7-17(20)22)10-19(14,4)11-16(18)21/h6,14-15,17,22H,7-11H2,1-5H3/t14-,15+,17-,19-,20-/m1/s1.
What are the key properties of (3aS,5aR,6R,9aS,10aR)-6-hydroxy-5a,9,10a-trimethyl-3-propan-2-ylidene-1,3a,4,5,6,7,9a,10-octahydrobenzo[f]azulen-2-one?
(3aS,5aR,6R,9aS,10aR)-6-hydroxy-5a,9,10a-trimethyl-3-propan-2-ylidene-1,3a,4,5,6,7,9a,10-octahydrobenzo[f]azulen-2-one has a molecular weight of 302.46 g/mol, XLogP of 4.44, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aR,6R,9aS,10aR)-6-hydroxy-5a,9,10a-trimethyl-3-propan-2-ylidene-1,3a,4,5,6,7,9a,10-octahydrobenzo[f]azulen-2-one is sourced from PubChem (CID 46887663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).