(5aR,6aS,9aR,9bS)-3,5a,6,6a,9a,9b-hexahydro-1H-pentaleno[1,2-c]oxepin-9-one

C12H14O2 — CID 101153120

IUPAC(5aR,6aS,9aR,9bS)-3,5a,6,6a,9a,9b-hexahydro-1H-pentaleno[1,2-c]oxepin-9-one
SMILESO=C1C=C[C@@H]2C[C@@H]3C=CCOC[C@@H]3[C@H]12
InChIInChI=1S/C12H14O2/c13-11-4-3-9-6-8-2-1-5-14-7-10(8)12(9)11/h1-4,8-10,12H,5-7H2/t8-,9+,10-,12+/m0/s1
InChIKeyWVUJQINQCJULMZ-MIZYBKAJSA-N
MW190.24 g/mol
LogP1.58
Rot. Bonds

About (5aR,6aS,9aR,9bS)-3,5a,6,6a,9a,9b-hexahydro-1H-pentaleno[1,2-c]oxepin-9-one

(5aR,6aS,9aR,9bS)-3,5a,6,6a,9a,9b-hexahydro-1H-pentaleno[1,2-c]oxepin-9-one (PubChem CID 101153120) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is (5aR,6aS,9aR,9bS)-3,5a,6,6a,9a,9b-hexahydro-1H-pentaleno[1,2-c]oxepin-9-one.

Molecular Properties

Compound Name(5aR,6aS,9aR,9bS)-3,5a,6,6a,9a,9b-hexahydro-1H-pentaleno[1,2-c]oxepin-9-one
PubChem CID101153120
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name(5aR,6aS,9aR,9bS)-3,5a,6,6a,9a,9b-hexahydro-1H-pentaleno[1,2-c]oxepin-9-one
SMILESO=C1C=C[C@@H]2C[C@@H]3C=CCOC[C@@H]3[C@H]12
InChIInChI=1S/C12H14O2/c13-11-4-3-9-6-8-2-1-5-14-7-10(8)12(9)11/h1-4,8-10,12H,5-7H2/t8-,9+,10-,12+/m0/s1
InChIKeyWVUJQINQCJULMZ-MIZYBKAJSA-N
XLogP1.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5aR,6aS,9aR,9bS)-3,5a,6,6a,9a,9b-hexahydro-1H-pentaleno[1,2-c]oxepin-9-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

(1R,4S,7R,8S)-5-oxatricyclo[5.2.1.04,8]dec-2-en-9-one
CID 11964248
1-[(1S,2R,3S,4R)-3-(prop-2-enoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one
CID 101153119
(1S,2R,6R,7S,8R)-6-methoxy-6-methyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
CID 154720340
ethyl (3aR,6aS)-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-2-carboxylate
CID 154477292
4-(Methoxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 166475516
(1S,2R,6R,7R)-4-(methoxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 172155366
(1S,2S,6S,7R)-4-(methoxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 172155387
[(1R,3R,8S)-6-oxo-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate
CID 10987732
(3R,3aS,3bR,6aS,7aR)-3-[(2-methylpropan-2-yl)oxy]-3,3a,3b,6a,7,7a-hexahydrocyclopenta[a]pentalen-6-one
CID 11020762
[(1R,2S,3R,7R,8S)-6-oxo-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate
CID 11378972
(1S,2R,5S,7R)-3-methoxytricyclo[5.3.0.02,5]deca-3,8-dien-10-one
CID 13395496
[(1R,8S)-6-oxo-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate
CID 42621275

Frequently Asked Questions

What is the IUPAC name of (5aR,6aS,9aR,9bS)-3,5a,6,6a,9a,9b-hexahydro-1H-pentaleno[1,2-c]oxepin-9-one?
The IUPAC name of (5aR,6aS,9aR,9bS)-3,5a,6,6a,9a,9b-hexahydro-1H-pentaleno[1,2-c]oxepin-9-one (CID 101153120) is (5aR,6aS,9aR,9bS)-3,5a,6,6a,9a,9b-hexahydro-1H-pentaleno[1,2-c]oxepin-9-one.
What is the SMILES notation for (5aR,6aS,9aR,9bS)-3,5a,6,6a,9a,9b-hexahydro-1H-pentaleno[1,2-c]oxepin-9-one?
The canonical SMILES for (5aR,6aS,9aR,9bS)-3,5a,6,6a,9a,9b-hexahydro-1H-pentaleno[1,2-c]oxepin-9-one is O=C1C=C[C@@H]2C[C@@H]3C=CCOC[C@@H]3[C@H]12.
What is the InChIKey of (5aR,6aS,9aR,9bS)-3,5a,6,6a,9a,9b-hexahydro-1H-pentaleno[1,2-c]oxepin-9-one?
The InChIKey is WVUJQINQCJULMZ-MIZYBKAJSA-N. The full InChI is InChI=1S/C12H14O2/c13-11-4-3-9-6-8-2-1-5-14-7-10(8)12(9)11/h1-4,8-10,12H,5-7H2/t8-,9+,10-,12+/m0/s1.
What are the key properties of (5aR,6aS,9aR,9bS)-3,5a,6,6a,9a,9b-hexahydro-1H-pentaleno[1,2-c]oxepin-9-one?
(5aR,6aS,9aR,9bS)-3,5a,6,6a,9a,9b-hexahydro-1H-pentaleno[1,2-c]oxepin-9-one has a molecular weight of 190.24 g/mol, XLogP of 1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6aS,9aR,9bS)-3,5a,6,6a,9a,9b-hexahydro-1H-pentaleno[1,2-c]oxepin-9-one is sourced from PubChem (CID 101153120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).