(4aS,9aS)-9a-acetyl-6-methoxy-2,3-dimethyl-4,4a-dihydro-1H-fluoren-9-one

C18H20O3 — CID 132529040

IUPAC(4aS,9aS)-9a-acetyl-6-methoxy-2,3-dimethyl-4,4a-dihydro-1H-fluoren-9-one
SMILESCOc1ccc2c(c1)[C@@H]1CC(C)=C(C)C[C@]1(C(C)=O)C2=O
InChIInChI=1S/C18H20O3/c1-10-7-16-15-8-13(21-4)5-6-14(15)17(20)18(16,12(3)19)9-11(10)2/h5-6,8,16H,7,9H2,1-4H3/t16-,18+/m0/s1
InChIKeyYNGRPLLDDCIASN-FUHWJXTLSA-N
MW284.36 g/mol
LogP3.68
Rot. Bonds2

About (4aS,9aS)-9a-acetyl-6-methoxy-2,3-dimethyl-4,4a-dihydro-1H-fluoren-9-one

(4aS,9aS)-9a-acetyl-6-methoxy-2,3-dimethyl-4,4a-dihydro-1H-fluoren-9-one (PubChem CID 132529040) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is (4aS,9aS)-9a-acetyl-6-methoxy-2,3-dimethyl-4,4a-dihydro-1H-fluoren-9-one.

Molecular Properties

Compound Name(4aS,9aS)-9a-acetyl-6-methoxy-2,3-dimethyl-4,4a-dihydro-1H-fluoren-9-one
PubChem CID132529040
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name(4aS,9aS)-9a-acetyl-6-methoxy-2,3-dimethyl-4,4a-dihydro-1H-fluoren-9-one
SMILESCOc1ccc2c(c1)[C@@H]1CC(C)=C(C)C[C@]1(C(C)=O)C2=O
InChIInChI=1S/C18H20O3/c1-10-7-16-15-8-13(21-4)5-6-14(15)17(20)18(16,12(3)19)9-11(10)2/h5-6,8,16H,7,9H2,1-4H3/t16-,18+/m0/s1
InChIKeyYNGRPLLDDCIASN-FUHWJXTLSA-N
XLogP3.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.68
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'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-9a-acetyl-6-methoxy-2,3-dimethyl-4,4a-dihydro-1H-fluoren-9-one?
The IUPAC name of (4aS,9aS)-9a-acetyl-6-methoxy-2,3-dimethyl-4,4a-dihydro-1H-fluoren-9-one (CID 132529040) is (4aS,9aS)-9a-acetyl-6-methoxy-2,3-dimethyl-4,4a-dihydro-1H-fluoren-9-one.
What is the SMILES notation for (4aS,9aS)-9a-acetyl-6-methoxy-2,3-dimethyl-4,4a-dihydro-1H-fluoren-9-one?
The canonical SMILES for (4aS,9aS)-9a-acetyl-6-methoxy-2,3-dimethyl-4,4a-dihydro-1H-fluoren-9-one is COc1ccc2c(c1)[C@@H]1CC(C)=C(C)C[C@]1(C(C)=O)C2=O.
What is the InChIKey of (4aS,9aS)-9a-acetyl-6-methoxy-2,3-dimethyl-4,4a-dihydro-1H-fluoren-9-one?
The InChIKey is YNGRPLLDDCIASN-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H20O3/c1-10-7-16-15-8-13(21-4)5-6-14(15)17(20)18(16,12(3)19)9-11(10)2/h5-6,8,16H,7,9H2,1-4H3/t16-,18+/m0/s1.
What are the key properties of (4aS,9aS)-9a-acetyl-6-methoxy-2,3-dimethyl-4,4a-dihydro-1H-fluoren-9-one?
(4aS,9aS)-9a-acetyl-6-methoxy-2,3-dimethyl-4,4a-dihydro-1H-fluoren-9-one has a molecular weight of 284.36 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-9a-acetyl-6-methoxy-2,3-dimethyl-4,4a-dihydro-1H-fluoren-9-one is sourced from PubChem (CID 132529040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).