(6aS,10aS)-6a-acetyl-2-methoxy-8,9-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-6-one

C18H20O4 — CID 53386901

IUPAC(6aS,10aS)-6a-acetyl-2-methoxy-8,9-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-6-one
SMILESCOc1ccc2c(c1)[C@@H]1CC(C)=C(C)C[C@]1(C(C)=O)C(=O)O2
InChIInChI=1S/C18H20O4/c1-10-7-15-14-8-13(21-4)5-6-16(14)22-17(20)18(15,12(3)19)9-11(10)2/h5-6,8,15H,7,9H2,1-4H3/t15-,18+/m0/s1
InChIKeyATTGIWCQUMFTIB-MAUKXSAKSA-N
MW300.35 g/mol
LogP3.40
Rot. Bonds2

About (6aS,10aS)-6a-acetyl-2-methoxy-8,9-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-6-one

(6aS,10aS)-6a-acetyl-2-methoxy-8,9-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-6-one (PubChem CID 53386901) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is (6aS,10aS)-6a-acetyl-2-methoxy-8,9-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-6-one.

Molecular Properties

Compound Name(6aS,10aS)-6a-acetyl-2-methoxy-8,9-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-6-one
PubChem CID53386901
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name(6aS,10aS)-6a-acetyl-2-methoxy-8,9-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-6-one
SMILESCOc1ccc2c(c1)[C@@H]1CC(C)=C(C)C[C@]1(C(C)=O)C(=O)O2
InChIInChI=1S/C18H20O4/c1-10-7-15-14-8-13(21-4)5-6-16(14)22-17(20)18(15,12(3)19)9-11(10)2/h5-6,8,15H,7,9H2,1-4H3/t15-,18+/m0/s1
InChIKeyATTGIWCQUMFTIB-MAUKXSAKSA-N
XLogP3.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze (6aS,10aS)-6a-acetyl-2-methoxy-8,9-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-6-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (6aS,10aS)-6a-acetyl-2-methoxy-8,9-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-6-one?
The IUPAC name of (6aS,10aS)-6a-acetyl-2-methoxy-8,9-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-6-one (CID 53386901) is (6aS,10aS)-6a-acetyl-2-methoxy-8,9-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-6-one.
What is the SMILES notation for (6aS,10aS)-6a-acetyl-2-methoxy-8,9-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-6-one?
The canonical SMILES for (6aS,10aS)-6a-acetyl-2-methoxy-8,9-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-6-one is COc1ccc2c(c1)[C@@H]1CC(C)=C(C)C[C@]1(C(C)=O)C(=O)O2.
What is the InChIKey of (6aS,10aS)-6a-acetyl-2-methoxy-8,9-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-6-one?
The InChIKey is ATTGIWCQUMFTIB-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H20O4/c1-10-7-15-14-8-13(21-4)5-6-16(14)22-17(20)18(15,12(3)19)9-11(10)2/h5-6,8,15H,7,9H2,1-4H3/t15-,18+/m0/s1.
What are the key properties of (6aS,10aS)-6a-acetyl-2-methoxy-8,9-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-6-one?
(6aS,10aS)-6a-acetyl-2-methoxy-8,9-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-6-one has a molecular weight of 300.35 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,10aS)-6a-acetyl-2-methoxy-8,9-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-6-one is sourced from PubChem (CID 53386901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).