(6aS,10aS)-6a-acetyl-8,9-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-6-one

C17H18O3 — CID 53386900

IUPAC(6aS,10aS)-6a-acetyl-8,9-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-6-one
SMILESCC(=O)[C@]12CC(C)=C(C)C[C@H]1c1ccccc1OC2=O
InChIInChI=1S/C17H18O3/c1-10-8-14-13-6-4-5-7-15(13)20-16(19)17(14,12(3)18)9-11(10)2/h4-7,14H,8-9H2,1-3H3/t14-,17+/m0/s1
InChIKeyRUJQPTNXHDOJSW-WMLDXEAASA-N
MW270.33 g/mol
LogP3.39
Rot. Bonds1

About (6aS,10aS)-6a-acetyl-8,9-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-6-one

(6aS,10aS)-6a-acetyl-8,9-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-6-one (PubChem CID 53386900) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is (6aS,10aS)-6a-acetyl-8,9-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-6-one.

Molecular Properties

Compound Name(6aS,10aS)-6a-acetyl-8,9-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-6-one
PubChem CID53386900
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name(6aS,10aS)-6a-acetyl-8,9-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-6-one
SMILESCC(=O)[C@]12CC(C)=C(C)C[C@H]1c1ccccc1OC2=O
InChIInChI=1S/C17H18O3/c1-10-8-14-13-6-4-5-7-15(13)20-16(19)17(14,12(3)18)9-11(10)2/h4-7,14H,8-9H2,1-3H3/t14-,17+/m0/s1
InChIKeyRUJQPTNXHDOJSW-WMLDXEAASA-N
XLogP3.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aS,10aS)-6a-acetyl-8,9-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-6-one?
The IUPAC name of (6aS,10aS)-6a-acetyl-8,9-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-6-one (CID 53386900) is (6aS,10aS)-6a-acetyl-8,9-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-6-one.
What is the SMILES notation for (6aS,10aS)-6a-acetyl-8,9-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-6-one?
The canonical SMILES for (6aS,10aS)-6a-acetyl-8,9-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-6-one is CC(=O)[C@]12CC(C)=C(C)C[C@H]1c1ccccc1OC2=O.
What is the InChIKey of (6aS,10aS)-6a-acetyl-8,9-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-6-one?
The InChIKey is RUJQPTNXHDOJSW-WMLDXEAASA-N. The full InChI is InChI=1S/C17H18O3/c1-10-8-14-13-6-4-5-7-15(13)20-16(19)17(14,12(3)18)9-11(10)2/h4-7,14H,8-9H2,1-3H3/t14-,17+/m0/s1.
What are the key properties of (6aS,10aS)-6a-acetyl-8,9-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-6-one?
(6aS,10aS)-6a-acetyl-8,9-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-6-one has a molecular weight of 270.33 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,10aS)-6a-acetyl-8,9-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-6-one is sourced from PubChem (CID 53386900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).