(5aS,9aS)-7-methyl-3,4,5a,8,9,9a-hexahydro-2H-dibenzofuran-1-one

C13H16O2 — CID 132521072

IUPAC(5aS,9aS)-7-methyl-3,4,5a,8,9,9a-hexahydro-2H-dibenzofuran-1-one
SMILESCC1=C[C@@H]2OC3=C(C(=O)CCC3)[C@@H]2CC1
InChIInChI=1S/C13H16O2/c1-8-5-6-9-12(7-8)15-11-4-2-3-10(14)13(9)11/h7,9,12H,2-6H2,1H3/t9-,12+/m1/s1
InChIKeyFVLIRLJNETXUIM-SKDRFNHKSA-N
MW204.27 g/mol
LogP2.75
Rot. Bonds

About (5aS,9aS)-7-methyl-3,4,5a,8,9,9a-hexahydro-2H-dibenzofuran-1-one

(5aS,9aS)-7-methyl-3,4,5a,8,9,9a-hexahydro-2H-dibenzofuran-1-one (PubChem CID 132521072) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (5aS,9aS)-7-methyl-3,4,5a,8,9,9a-hexahydro-2H-dibenzofuran-1-one.

Molecular Properties

Compound Name(5aS,9aS)-7-methyl-3,4,5a,8,9,9a-hexahydro-2H-dibenzofuran-1-one
PubChem CID132521072
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(5aS,9aS)-7-methyl-3,4,5a,8,9,9a-hexahydro-2H-dibenzofuran-1-one
SMILESCC1=C[C@@H]2OC3=C(C(=O)CCC3)[C@@H]2CC1
InChIInChI=1S/C13H16O2/c1-8-5-6-9-12(7-8)15-11-4-2-3-10(14)13(9)11/h7,9,12H,2-6H2,1H3/t9-,12+/m1/s1
InChIKeyFVLIRLJNETXUIM-SKDRFNHKSA-N
XLogP2.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (5aS,9aS)-7-methyl-3,4,5a,8,9,9a-hexahydro-2H-dibenzofuran-1-one?
The IUPAC name of (5aS,9aS)-7-methyl-3,4,5a,8,9,9a-hexahydro-2H-dibenzofuran-1-one (CID 132521072) is (5aS,9aS)-7-methyl-3,4,5a,8,9,9a-hexahydro-2H-dibenzofuran-1-one.
What is the SMILES notation for (5aS,9aS)-7-methyl-3,4,5a,8,9,9a-hexahydro-2H-dibenzofuran-1-one?
The canonical SMILES for (5aS,9aS)-7-methyl-3,4,5a,8,9,9a-hexahydro-2H-dibenzofuran-1-one is CC1=C[C@@H]2OC3=C(C(=O)CCC3)[C@@H]2CC1.
What is the InChIKey of (5aS,9aS)-7-methyl-3,4,5a,8,9,9a-hexahydro-2H-dibenzofuran-1-one?
The InChIKey is FVLIRLJNETXUIM-SKDRFNHKSA-N. The full InChI is InChI=1S/C13H16O2/c1-8-5-6-9-12(7-8)15-11-4-2-3-10(14)13(9)11/h7,9,12H,2-6H2,1H3/t9-,12+/m1/s1.
What are the key properties of (5aS,9aS)-7-methyl-3,4,5a,8,9,9a-hexahydro-2H-dibenzofuran-1-one?
(5aS,9aS)-7-methyl-3,4,5a,8,9,9a-hexahydro-2H-dibenzofuran-1-one has a molecular weight of 204.27 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aS)-7-methyl-3,4,5a,8,9,9a-hexahydro-2H-dibenzofuran-1-one is sourced from PubChem (CID 132521072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).