(1S,3aR,8aS)-8-hydroxy-3a-methyl-7-methylidene-1-propan-2-yl-2,3,5,6,8,8a-hexahydro-1H-azulen-4-one

C15H24O2 — CID 155551022

IUPAC(1S,3aR,8aS)-8-hydroxy-3a-methyl-7-methylidene-1-propan-2-yl-2,3,5,6,8,8a-hexahydro-1H-azulen-4-one
SMILESC=C1CCC(=O)[C@]2(C)CC[C@@H](C(C)C)[C@@H]2C1O
InChIInChI=1S/C15H24O2/c1-9(2)11-7-8-15(4)12(16)6-5-10(3)14(17)13(11)15/h9,11,13-14,17H,3,5-8H2,1-2,4H3/t11-,13+,14?,15-/m0/s1
InChIKeyLPRAPEFORKRHJG-OYQQKTIMSA-N
MW236.35 g/mol
LogP2.95
Rot. Bonds1

About (1S,3aR,8aS)-8-hydroxy-3a-methyl-7-methylidene-1-propan-2-yl-2,3,5,6,8,8a-hexahydro-1H-azulen-4-one

(1S,3aR,8aS)-8-hydroxy-3a-methyl-7-methylidene-1-propan-2-yl-2,3,5,6,8,8a-hexahydro-1H-azulen-4-one (PubChem CID 155551022) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (1S,3aR,8aS)-8-hydroxy-3a-methyl-7-methylidene-1-propan-2-yl-2,3,5,6,8,8a-hexahydro-1H-azulen-4-one.

Molecular Properties

Compound Name(1S,3aR,8aS)-8-hydroxy-3a-methyl-7-methylidene-1-propan-2-yl-2,3,5,6,8,8a-hexahydro-1H-azulen-4-one
PubChem CID155551022
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(1S,3aR,8aS)-8-hydroxy-3a-methyl-7-methylidene-1-propan-2-yl-2,3,5,6,8,8a-hexahydro-1H-azulen-4-one
SMILESC=C1CCC(=O)[C@]2(C)CC[C@@H](C(C)C)[C@@H]2C1O
InChIInChI=1S/C15H24O2/c1-9(2)11-7-8-15(4)12(16)6-5-10(3)14(17)13(11)15/h9,11,13-14,17H,3,5-8H2,1-2,4H3/t11-,13+,14?,15-/m0/s1
InChIKeyLPRAPEFORKRHJG-OYQQKTIMSA-N
XLogP2.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3aR,8aS)-8-hydroxy-3a-methyl-7-methylidene-1-propan-2-yl-2,3,5,6,8,8a-hexahydro-1H-azulen-4-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 (1S,3aR,8aS)-8-hydroxy-3a-methyl-7-methylidene-1-propan-2-yl-2,3,5,6,8,8a-hexahydro-1H-azulen-4-one?
The IUPAC name of (1S,3aR,8aS)-8-hydroxy-3a-methyl-7-methylidene-1-propan-2-yl-2,3,5,6,8,8a-hexahydro-1H-azulen-4-one (CID 155551022) is (1S,3aR,8aS)-8-hydroxy-3a-methyl-7-methylidene-1-propan-2-yl-2,3,5,6,8,8a-hexahydro-1H-azulen-4-one.
What is the SMILES notation for (1S,3aR,8aS)-8-hydroxy-3a-methyl-7-methylidene-1-propan-2-yl-2,3,5,6,8,8a-hexahydro-1H-azulen-4-one?
The canonical SMILES for (1S,3aR,8aS)-8-hydroxy-3a-methyl-7-methylidene-1-propan-2-yl-2,3,5,6,8,8a-hexahydro-1H-azulen-4-one is C=C1CCC(=O)[C@]2(C)CC[C@@H](C(C)C)[C@@H]2C1O.
What is the InChIKey of (1S,3aR,8aS)-8-hydroxy-3a-methyl-7-methylidene-1-propan-2-yl-2,3,5,6,8,8a-hexahydro-1H-azulen-4-one?
The InChIKey is LPRAPEFORKRHJG-OYQQKTIMSA-N. The full InChI is InChI=1S/C15H24O2/c1-9(2)11-7-8-15(4)12(16)6-5-10(3)14(17)13(11)15/h9,11,13-14,17H,3,5-8H2,1-2,4H3/t11-,13+,14?,15-/m0/s1.
What are the key properties of (1S,3aR,8aS)-8-hydroxy-3a-methyl-7-methylidene-1-propan-2-yl-2,3,5,6,8,8a-hexahydro-1H-azulen-4-one?
(1S,3aR,8aS)-8-hydroxy-3a-methyl-7-methylidene-1-propan-2-yl-2,3,5,6,8,8a-hexahydro-1H-azulen-4-one has a molecular weight of 236.35 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,8aS)-8-hydroxy-3a-methyl-7-methylidene-1-propan-2-yl-2,3,5,6,8,8a-hexahydro-1H-azulen-4-one is sourced from PubChem (CID 155551022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).