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

C13H16O2 — CID 22799820

IUPAC(4aS,10bR)-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+/m1/s1
InChIKeyJTWGQZZXFNUCBB-SHUSYIHASA-N
MW204.27 g/mol
LogP2.11
Rot. Bonds

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

(4aS,10bR)-1,4,4a,6,6a,10,10a,10b-octahydrobenzo[c]chromen-9-one (PubChem CID 22799820) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (4aS,10bR)-1,4,4a,6,6a,10,10a,10b-octahydrobenzo[c]chromen-9-one.

Molecular Properties

Compound Name(4aS,10bR)-1,4,4a,6,6a,10,10a,10b-octahydrobenzo[c]chromen-9-one
PubChem CID22799820
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(4aS,10bR)-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+/m1/s1
InChIKeyJTWGQZZXFNUCBB-SHUSYIHASA-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'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,10bR)-1,4,4a,6,6a,10,10a,10b-octahydrobenzo[c]chromen-9-one?
The IUPAC name of (4aS,10bR)-1,4,4a,6,6a,10,10a,10b-octahydrobenzo[c]chromen-9-one (CID 22799820) is (4aS,10bR)-1,4,4a,6,6a,10,10a,10b-octahydrobenzo[c]chromen-9-one.
What is the SMILES notation for (4aS,10bR)-1,4,4a,6,6a,10,10a,10b-octahydrobenzo[c]chromen-9-one?
The canonical SMILES for (4aS,10bR)-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,10bR)-1,4,4a,6,6a,10,10a,10b-octahydrobenzo[c]chromen-9-one?
The InChIKey is JTWGQZZXFNUCBB-SHUSYIHASA-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+/m1/s1.
What are the key properties of (4aS,10bR)-1,4,4a,6,6a,10,10a,10b-octahydrobenzo[c]chromen-9-one?
(4aS,10bR)-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,10bR)-1,4,4a,6,6a,10,10a,10b-octahydrobenzo[c]chromen-9-one is sourced from PubChem (CID 22799820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).