(4aS,10bS)-1,4,4a,6,6a,10,10a,10b-octahydrobenzo[c]chromen-9-one

C13H16O2 — CID 22806437

IUPAC(4aS,10bS)-1,4,4a,6,6a,10,10a,10b-octahydrobenzo[c]chromen-9-one
SMILESO=C1C=CC2CO[C@H]3CC=CC[C@H]3C2C1
InChIInChI=1S/C13H16O2/c14-10-6-5-9-8-15-13-4-2-1-3-11(13)12(9)7-10/h1-2,5-6,9,11-13H,3-4,7-8H2/t9?,11-,12?,13-/m0/s1
InChIKeyJTWGQZZXFNUCBB-VEEXIGFHSA-N
MW204.27 g/mol
LogP2.11
Rot. Bonds

About (4aS,10bS)-1,4,4a,6,6a,10,10a,10b-octahydrobenzo[c]chromen-9-one

(4aS,10bS)-1,4,4a,6,6a,10,10a,10b-octahydrobenzo[c]chromen-9-one (PubChem CID 22806437) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (4aS,10bS)-1,4,4a,6,6a,10,10a,10b-octahydrobenzo[c]chromen-9-one.

Molecular Properties

Compound Name(4aS,10bS)-1,4,4a,6,6a,10,10a,10b-octahydrobenzo[c]chromen-9-one
PubChem CID22806437
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(4aS,10bS)-1,4,4a,6,6a,10,10a,10b-octahydrobenzo[c]chromen-9-one
SMILESO=C1C=CC2CO[C@H]3CC=CC[C@H]3C2C1
InChIInChI=1S/C13H16O2/c14-10-6-5-9-8-15-13-4-2-1-3-11(13)12(9)7-10/h1-2,5-6,9,11-13H,3-4,7-8H2/t9?,11-,12?,13-/m0/s1
InChIKeyJTWGQZZXFNUCBB-VEEXIGFHSA-N
XLogP2.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aS,10bS)-1,4,4a,6,6a,10,10a,10b-octahydrobenzo[c]chromen-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

3,4,4a,5,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione
CID 53892396
4-Tetrahydropyranyl-cyclopent-2-enon
CID 129630412
3,4,6,7,8,8a-hexahydro-1H-2-benzopyran-6-one
CID 13482988
5-(Oxan-4-yl)cyclohex-2-en-1-one
CID 18421586
1,4,4a,6,6a,10,10a,10b-Octahydrobenzo[c]chromen-9-one
CID 20346158
2,3,4a,5,8,9b-hexahydro-1H-cyclopenta[f]chromen-7-one
CID 21501102
(4aS,10bR)-1,4,4a,6,6a,10,10a,10b-octahydrobenzo[c]chromen-9-one
CID 22799820
1,2,4a,6,6a,10,10a,10b-Octahydrobenzo[c]chromen-9-one
CID 56632208
(6aR,10aR)-6,9-dimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromene-1,4-dione
CID 58231613
(E)-1-[(2S)-5-methyl-6-(2-oxopropyl)oxan-2-yl]pent-3-en-2-one
CID 59456476
Cyclohex-3-en-1-yl-(4-methoxycyclohexen-1-yl)methanone
CID 68199973
1,6,6a,7,10a,10b-Hexahydrobenzo[c]chromen-8-one
CID 69154345

Frequently Asked Questions

What is the IUPAC name of (4aS,10bS)-1,4,4a,6,6a,10,10a,10b-octahydrobenzo[c]chromen-9-one?
The IUPAC name of (4aS,10bS)-1,4,4a,6,6a,10,10a,10b-octahydrobenzo[c]chromen-9-one (CID 22806437) is (4aS,10bS)-1,4,4a,6,6a,10,10a,10b-octahydrobenzo[c]chromen-9-one.
What is the SMILES notation for (4aS,10bS)-1,4,4a,6,6a,10,10a,10b-octahydrobenzo[c]chromen-9-one?
The canonical SMILES for (4aS,10bS)-1,4,4a,6,6a,10,10a,10b-octahydrobenzo[c]chromen-9-one is O=C1C=CC2CO[C@H]3CC=CC[C@H]3C2C1.
What is the InChIKey of (4aS,10bS)-1,4,4a,6,6a,10,10a,10b-octahydrobenzo[c]chromen-9-one?
The InChIKey is JTWGQZZXFNUCBB-VEEXIGFHSA-N. The full InChI is InChI=1S/C13H16O2/c14-10-6-5-9-8-15-13-4-2-1-3-11(13)12(9)7-10/h1-2,5-6,9,11-13H,3-4,7-8H2/t9?,11-,12?,13-/m0/s1.
What are the key properties of (4aS,10bS)-1,4,4a,6,6a,10,10a,10b-octahydrobenzo[c]chromen-9-one?
(4aS,10bS)-1,4,4a,6,6a,10,10a,10b-octahydrobenzo[c]chromen-9-one has a molecular weight of 204.27 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bS)-1,4,4a,6,6a,10,10a,10b-octahydrobenzo[c]chromen-9-one is sourced from PubChem (CID 22806437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).