(4aS,10bS)-1,2,3,4,4a,10,10a,10b-octahydrobenzo[c]chromen-9-one

C13H16O2 — CID 70557593

IUPAC(4aS,10bS)-1,2,3,4,4a,10,10a,10b-octahydrobenzo[c]chromen-9-one
SMILESO=C1C=CC2=CO[C@H]3CCCC[C@H]3C2C1
InChIInChI=1S/C13H16O2/c14-10-6-5-9-8-15-13-4-2-1-3-11(13)12(9)7-10/h5-6,8,11-13H,1-4,7H2/t11-,12?,13-/m0/s1
InChIKeySPESWZGRDSLNTI-RXTYADHFSA-N
MW204.27 g/mol
LogP2.60
Rot. Bonds

About (4aS,10bS)-1,2,3,4,4a,10,10a,10b-octahydrobenzo[c]chromen-9-one

(4aS,10bS)-1,2,3,4,4a,10,10a,10b-octahydrobenzo[c]chromen-9-one (PubChem CID 70557593) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (4aS,10bS)-1,2,3,4,4a,10,10a,10b-octahydrobenzo[c]chromen-9-one.

Molecular Properties

Compound Name(4aS,10bS)-1,2,3,4,4a,10,10a,10b-octahydrobenzo[c]chromen-9-one
PubChem CID70557593
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(4aS,10bS)-1,2,3,4,4a,10,10a,10b-octahydrobenzo[c]chromen-9-one
SMILESO=C1C=CC2=CO[C@H]3CCCC[C@H]3C2C1
InChIInChI=1S/C13H16O2/c14-10-6-5-9-8-15-13-4-2-1-3-11(13)12(9)7-10/h5-6,8,11-13H,1-4,7H2/t11-,12?,13-/m0/s1
InChIKeySPESWZGRDSLNTI-RXTYADHFSA-N
XLogP2.60
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 ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aS,10bS)-1,2,3,4,4a,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

Frequently Asked Questions

What is the IUPAC name of (4aS,10bS)-1,2,3,4,4a,10,10a,10b-octahydrobenzo[c]chromen-9-one?
The IUPAC name of (4aS,10bS)-1,2,3,4,4a,10,10a,10b-octahydrobenzo[c]chromen-9-one (CID 70557593) is (4aS,10bS)-1,2,3,4,4a,10,10a,10b-octahydrobenzo[c]chromen-9-one.
What is the SMILES notation for (4aS,10bS)-1,2,3,4,4a,10,10a,10b-octahydrobenzo[c]chromen-9-one?
The canonical SMILES for (4aS,10bS)-1,2,3,4,4a,10,10a,10b-octahydrobenzo[c]chromen-9-one is O=C1C=CC2=CO[C@H]3CCCC[C@H]3C2C1.
What is the InChIKey of (4aS,10bS)-1,2,3,4,4a,10,10a,10b-octahydrobenzo[c]chromen-9-one?
The InChIKey is SPESWZGRDSLNTI-RXTYADHFSA-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/h5-6,8,11-13H,1-4,7H2/t11-,12?,13-/m0/s1.
What are the key properties of (4aS,10bS)-1,2,3,4,4a,10,10a,10b-octahydrobenzo[c]chromen-9-one?
(4aS,10bS)-1,2,3,4,4a,10,10a,10b-octahydrobenzo[c]chromen-9-one has a molecular weight of 204.27 g/mol, XLogP of 2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bS)-1,2,3,4,4a,10,10a,10b-octahydrobenzo[c]chromen-9-one is sourced from PubChem (CID 70557593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).