(3R,3aS,5R,8aR)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulen-4-one

C15H24O2 — CID 139040286

IUPAC(3R,3aS,5R,8aR)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulen-4-one
SMILESCC1=CC[C@@](O)(C(C)C)C(=O)[C@H]2[C@H](C)CC[C@@H]12
InChIInChI=1S/C15H24O2/c1-9(2)15(17)8-7-10(3)12-6-5-11(4)13(12)14(15)16/h7,9,11-13,17H,5-6,8H2,1-4H3/t11-,12+,13+,15-/m1/s1
InChIKeyMRCWBISQMKVXIS-UKTARXLSSA-N
MW236.35 g/mol
LogP2.95
Rot. Bonds1

About (3R,3aS,5R,8aR)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulen-4-one

(3R,3aS,5R,8aR)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulen-4-one (PubChem CID 139040286) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (3R,3aS,5R,8aR)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulen-4-one.

Molecular Properties

Compound Name(3R,3aS,5R,8aR)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulen-4-one
PubChem CID139040286
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(3R,3aS,5R,8aR)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulen-4-one
SMILESCC1=CC[C@@](O)(C(C)C)C(=O)[C@H]2[C@H](C)CC[C@@H]12
InChIInChI=1S/C15H24O2/c1-9(2)15(17)8-7-10(3)12-6-5-11(4)13(12)14(15)16/h7,9,11-13,17H,5-6,8H2,1-4H3/t11-,12+,13+,15-/m1/s1
InChIKeyMRCWBISQMKVXIS-UKTARXLSSA-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 (3R,3aS,5R,8aR)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulen-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

Related Compounds

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Procurcumenol
CID 189061
Litseagermacrane
CID 10060039
Epiprocurcumenol
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Germacrenone
CID 90477896
(1R,4S,7R,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
CID 44423036
(1R,3aS,8aR)-8a-hydroxy-1,4-dimethyl-7-propan-2-ylidene-2,3,3a,8-tetrahydro-1H-azulen-6-one
CID 145950442
(1S,3aS,8aR)-1-(2-hydroxypropan-2-yl)-3a,6-dimethyl-1,2,3,4,8,8a-hexahydroazulen-5-one
CID 11085792
Flamvelutpenoid C
CID 57327792
7-(2-Hydroxypropan-2-yl)-4-methyl-10-methylidenecyclodec-5-en-1-one
CID 85107178
(3R,3aR,8aS)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one
CID 97289691
Enokipodin F
CID 101560069

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,5R,8aR)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulen-4-one?
The IUPAC name of (3R,3aS,5R,8aR)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulen-4-one (CID 139040286) is (3R,3aS,5R,8aR)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulen-4-one.
What is the SMILES notation for (3R,3aS,5R,8aR)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulen-4-one?
The canonical SMILES for (3R,3aS,5R,8aR)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulen-4-one is CC1=CC[C@@](O)(C(C)C)C(=O)[C@H]2[C@H](C)CC[C@@H]12.
What is the InChIKey of (3R,3aS,5R,8aR)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulen-4-one?
The InChIKey is MRCWBISQMKVXIS-UKTARXLSSA-N. The full InChI is InChI=1S/C15H24O2/c1-9(2)15(17)8-7-10(3)12-6-5-11(4)13(12)14(15)16/h7,9,11-13,17H,5-6,8H2,1-4H3/t11-,12+,13+,15-/m1/s1.
What are the key properties of (3R,3aS,5R,8aR)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulen-4-one?
(3R,3aS,5R,8aR)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulen-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 (3R,3aS,5R,8aR)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulen-4-one is sourced from PubChem (CID 139040286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).