(4aR,6aS,10aS)-2,3,4,4a,5,6a,9,10-octahydro-1H-benzo[c]inden-6-one

C13H18O — CID 101360682

IUPAC(4aR,6aS,10aS)-2,3,4,4a,5,6a,9,10-octahydro-1H-benzo[c]inden-6-one
SMILESO=C1C[C@H]2CCCC[C@]23CCC=C[C@H]13
InChIInChI=1S/C13H18O/c14-12-9-10-5-1-3-7-13(10)8-4-2-6-11(12)13/h2,6,10-11H,1,3-5,7-9H2/t10-,11-,13+/m1/s1
InChIKeySCZODJFCFDPLAE-WZRBSPASSA-N
MW190.29 g/mol
LogP3.10
Rot. Bonds

About (4aR,6aS,10aS)-2,3,4,4a,5,6a,9,10-octahydro-1H-benzo[c]inden-6-one

(4aR,6aS,10aS)-2,3,4,4a,5,6a,9,10-octahydro-1H-benzo[c]inden-6-one (PubChem CID 101360682) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is (4aR,6aS,10aS)-2,3,4,4a,5,6a,9,10-octahydro-1H-benzo[c]inden-6-one.

Molecular Properties

Compound Name(4aR,6aS,10aS)-2,3,4,4a,5,6a,9,10-octahydro-1H-benzo[c]inden-6-one
PubChem CID101360682
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name(4aR,6aS,10aS)-2,3,4,4a,5,6a,9,10-octahydro-1H-benzo[c]inden-6-one
SMILESO=C1C[C@H]2CCCC[C@]23CCC=C[C@H]13
InChIInChI=1S/C13H18O/c14-12-9-10-5-1-3-7-13(10)8-4-2-6-11(12)13/h2,6,10-11H,1,3-5,7-9H2/t10-,11-,13+/m1/s1
InChIKeySCZODJFCFDPLAE-WZRBSPASSA-N
XLogP3.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (4aR,6aS,10aS)-2,3,4,4a,5,6a,9,10-octahydro-1H-benzo[c]inden-6-one?
The IUPAC name of (4aR,6aS,10aS)-2,3,4,4a,5,6a,9,10-octahydro-1H-benzo[c]inden-6-one (CID 101360682) is (4aR,6aS,10aS)-2,3,4,4a,5,6a,9,10-octahydro-1H-benzo[c]inden-6-one.
What is the SMILES notation for (4aR,6aS,10aS)-2,3,4,4a,5,6a,9,10-octahydro-1H-benzo[c]inden-6-one?
The canonical SMILES for (4aR,6aS,10aS)-2,3,4,4a,5,6a,9,10-octahydro-1H-benzo[c]inden-6-one is O=C1C[C@H]2CCCC[C@]23CCC=C[C@H]13.
What is the InChIKey of (4aR,6aS,10aS)-2,3,4,4a,5,6a,9,10-octahydro-1H-benzo[c]inden-6-one?
The InChIKey is SCZODJFCFDPLAE-WZRBSPASSA-N. The full InChI is InChI=1S/C13H18O/c14-12-9-10-5-1-3-7-13(10)8-4-2-6-11(12)13/h2,6,10-11H,1,3-5,7-9H2/t10-,11-,13+/m1/s1.
What are the key properties of (4aR,6aS,10aS)-2,3,4,4a,5,6a,9,10-octahydro-1H-benzo[c]inden-6-one?
(4aR,6aS,10aS)-2,3,4,4a,5,6a,9,10-octahydro-1H-benzo[c]inden-6-one has a molecular weight of 190.29 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aS,10aS)-2,3,4,4a,5,6a,9,10-octahydro-1H-benzo[c]inden-6-one is sourced from PubChem (CID 101360682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).