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

C15H24O2 — CID 162868542

IUPAC(3aS,5R,8S,8aS)-8a-hydroxy-8-methyl-3-methylidene-5-propan-2-yl-2,3a,5,6,7,8-hexahydro-1H-azulen-4-one
SMILESC=C1CC[C@@]2(O)[C@H]1C(=O)[C@@H](C(C)C)CC[C@@H]2C
InChIInChI=1S/C15H24O2/c1-9(2)12-6-5-11(4)15(17)8-7-10(3)13(15)14(12)16/h9,11-13,17H,3,5-8H2,1-2,4H3/t11-,12+,13+,15-/m0/s1
InChIKeyYFBDNDYPTKETGA-JLNYLFASSA-N
MW236.35 g/mol
LogP2.95
Rot. Bonds1

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

(3aS,5R,8S,8aS)-8a-hydroxy-8-methyl-3-methylidene-5-propan-2-yl-2,3a,5,6,7,8-hexahydro-1H-azulen-4-one (PubChem CID 162868542) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (3aS,5R,8S,8aS)-8a-hydroxy-8-methyl-3-methylidene-5-propan-2-yl-2,3a,5,6,7,8-hexahydro-1H-azulen-4-one.

Molecular Properties

Compound Name(3aS,5R,8S,8aS)-8a-hydroxy-8-methyl-3-methylidene-5-propan-2-yl-2,3a,5,6,7,8-hexahydro-1H-azulen-4-one
PubChem CID162868542
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(3aS,5R,8S,8aS)-8a-hydroxy-8-methyl-3-methylidene-5-propan-2-yl-2,3a,5,6,7,8-hexahydro-1H-azulen-4-one
SMILESC=C1CC[C@@]2(O)[C@H]1C(=O)[C@@H](C(C)C)CC[C@@H]2C
InChIInChI=1S/C15H24O2/c1-9(2)12-6-5-11(4)15(17)8-7-10(3)13(15)14(12)16/h9,11-13,17H,3,5-8H2,1-2,4H3/t11-,12+,13+,15-/m0/s1
InChIKeyYFBDNDYPTKETGA-JLNYLFASSA-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 (3aS,5R,8S,8aS)-8a-hydroxy-8-methyl-3-methylidene-5-propan-2-yl-2,3a,5,6,7,8-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 (3aS,5R,8S,8aS)-8a-hydroxy-8-methyl-3-methylidene-5-propan-2-yl-2,3a,5,6,7,8-hexahydro-1H-azulen-4-one?
The IUPAC name of (3aS,5R,8S,8aS)-8a-hydroxy-8-methyl-3-methylidene-5-propan-2-yl-2,3a,5,6,7,8-hexahydro-1H-azulen-4-one (CID 162868542) is (3aS,5R,8S,8aS)-8a-hydroxy-8-methyl-3-methylidene-5-propan-2-yl-2,3a,5,6,7,8-hexahydro-1H-azulen-4-one.
What is the SMILES notation for (3aS,5R,8S,8aS)-8a-hydroxy-8-methyl-3-methylidene-5-propan-2-yl-2,3a,5,6,7,8-hexahydro-1H-azulen-4-one?
The canonical SMILES for (3aS,5R,8S,8aS)-8a-hydroxy-8-methyl-3-methylidene-5-propan-2-yl-2,3a,5,6,7,8-hexahydro-1H-azulen-4-one is C=C1CC[C@@]2(O)[C@H]1C(=O)[C@@H](C(C)C)CC[C@@H]2C.
What is the InChIKey of (3aS,5R,8S,8aS)-8a-hydroxy-8-methyl-3-methylidene-5-propan-2-yl-2,3a,5,6,7,8-hexahydro-1H-azulen-4-one?
The InChIKey is YFBDNDYPTKETGA-JLNYLFASSA-N. The full InChI is InChI=1S/C15H24O2/c1-9(2)12-6-5-11(4)15(17)8-7-10(3)13(15)14(12)16/h9,11-13,17H,3,5-8H2,1-2,4H3/t11-,12+,13+,15-/m0/s1.
What are the key properties of (3aS,5R,8S,8aS)-8a-hydroxy-8-methyl-3-methylidene-5-propan-2-yl-2,3a,5,6,7,8-hexahydro-1H-azulen-4-one?
(3aS,5R,8S,8aS)-8a-hydroxy-8-methyl-3-methylidene-5-propan-2-yl-2,3a,5,6,7,8-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 (3aS,5R,8S,8aS)-8a-hydroxy-8-methyl-3-methylidene-5-propan-2-yl-2,3a,5,6,7,8-hexahydro-1H-azulen-4-one is sourced from PubChem (CID 162868542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).