(4aS,7R,10aR)-7-methyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[8]annulen-10-one

C13H20O — CID 177479151

IUPAC(4aS,7R,10aR)-7-methyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[8]annulen-10-one
SMILESC[C@H]1CCC(=O)[C@@H]2CCC=C[C@@H]2CC1
InChIInChI=1S/C13H20O/c1-10-6-8-11-4-2-3-5-12(11)13(14)9-7-10/h2,4,10-12H,3,5-9H2,1H3/t10-,11-,12-/m1/s1
InChIKeyRRRHEVNOLTXQQM-IJLUTSLNSA-N
MW192.30 g/mol
LogP3.35
Rot. Bonds

About (4aS,7R,10aR)-7-methyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[8]annulen-10-one

(4aS,7R,10aR)-7-methyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[8]annulen-10-one (PubChem CID 177479151) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is (4aS,7R,10aR)-7-methyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[8]annulen-10-one.

Molecular Properties

Compound Name(4aS,7R,10aR)-7-methyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[8]annulen-10-one
PubChem CID177479151
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name(4aS,7R,10aR)-7-methyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[8]annulen-10-one
SMILESC[C@H]1CCC(=O)[C@@H]2CCC=C[C@@H]2CC1
InChIInChI=1S/C13H20O/c1-10-6-8-11-4-2-3-5-12(11)13(14)9-7-10/h2,4,10-12H,3,5-9H2,1H3/t10-,11-,12-/m1/s1
InChIKeyRRRHEVNOLTXQQM-IJLUTSLNSA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.35
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 (4aS,7R,10aR)-7-methyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[8]annulen-10-one?
The IUPAC name of (4aS,7R,10aR)-7-methyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[8]annulen-10-one (CID 177479151) is (4aS,7R,10aR)-7-methyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[8]annulen-10-one.
What is the SMILES notation for (4aS,7R,10aR)-7-methyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[8]annulen-10-one?
The canonical SMILES for (4aS,7R,10aR)-7-methyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[8]annulen-10-one is C[C@H]1CCC(=O)[C@@H]2CCC=C[C@@H]2CC1.
What is the InChIKey of (4aS,7R,10aR)-7-methyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[8]annulen-10-one?
The InChIKey is RRRHEVNOLTXQQM-IJLUTSLNSA-N. The full InChI is InChI=1S/C13H20O/c1-10-6-8-11-4-2-3-5-12(11)13(14)9-7-10/h2,4,10-12H,3,5-9H2,1H3/t10-,11-,12-/m1/s1.
What are the key properties of (4aS,7R,10aR)-7-methyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[8]annulen-10-one?
(4aS,7R,10aR)-7-methyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[8]annulen-10-one has a molecular weight of 192.30 g/mol, XLogP of 3.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,10aR)-7-methyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[8]annulen-10-one is sourced from PubChem (CID 177479151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).