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

C20H32O2 — CID 102024345

IUPAC(6S)-6-[(3aS,4R,5S,8aR)-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-2-methylheptan-3-one
SMILESC=C1CC[C@@H]([C@@H](C)CCC(=O)C(C)C)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12
InChIInChI=1S/C20H32O2/c1-12(2)18(21)11-8-14(4)17-10-6-13(3)16-9-7-15(5)19(16)20(17)22/h7,12,14,16-17,19-20,22H,3,6,8-11H2,1-2,4-5H3/t14-,16-,17-,19+,20+/m0/s1
InChIKeyWRNJOWBLYXORDM-MBKANNOKSA-N
MW304.47 g/mol
LogP4.54
Rot. Bonds5

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

(6S)-6-[(3aS,4R,5S,8aR)-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-2-methylheptan-3-one (PubChem CID 102024345) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (6S)-6-[(3aS,4R,5S,8aR)-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-2-methylheptan-3-one.

Molecular Properties

Compound Name(6S)-6-[(3aS,4R,5S,8aR)-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-2-methylheptan-3-one
PubChem CID102024345
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(6S)-6-[(3aS,4R,5S,8aR)-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-2-methylheptan-3-one
SMILESC=C1CC[C@@H]([C@@H](C)CCC(=O)C(C)C)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12
InChIInChI=1S/C20H32O2/c1-12(2)18(21)11-8-14(4)17-10-6-13(3)16-9-7-15(5)19(16)20(17)22/h7,12,14,16-17,19-20,22H,3,6,8-11H2,1-2,4-5H3/t14-,16-,17-,19+,20+/m0/s1
InChIKeyWRNJOWBLYXORDM-MBKANNOKSA-N
XLogP4.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6S)-6-[(3aS,4R,5S,8aR)-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-2-methylheptan-3-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 (6S)-6-[(3aS,4R,5S,8aR)-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-2-methylheptan-3-one?
The IUPAC name of (6S)-6-[(3aS,4R,5S,8aR)-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-2-methylheptan-3-one (CID 102024345) is (6S)-6-[(3aS,4R,5S,8aR)-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-2-methylheptan-3-one.
What is the SMILES notation for (6S)-6-[(3aS,4R,5S,8aR)-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-2-methylheptan-3-one?
The canonical SMILES for (6S)-6-[(3aS,4R,5S,8aR)-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-2-methylheptan-3-one is C=C1CC[C@@H]([C@@H](C)CCC(=O)C(C)C)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12.
What is the InChIKey of (6S)-6-[(3aS,4R,5S,8aR)-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-2-methylheptan-3-one?
The InChIKey is WRNJOWBLYXORDM-MBKANNOKSA-N. The full InChI is InChI=1S/C20H32O2/c1-12(2)18(21)11-8-14(4)17-10-6-13(3)16-9-7-15(5)19(16)20(17)22/h7,12,14,16-17,19-20,22H,3,6,8-11H2,1-2,4-5H3/t14-,16-,17-,19+,20+/m0/s1.
What are the key properties of (6S)-6-[(3aS,4R,5S,8aR)-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-2-methylheptan-3-one?
(6S)-6-[(3aS,4R,5S,8aR)-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-2-methylheptan-3-one has a molecular weight of 304.47 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(3aS,4R,5S,8aR)-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-2-methylheptan-3-one is sourced from PubChem (CID 102024345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).