(3R,3aR)-3-methyl-3a,6-dihydro-3H-2-benzofuran-1-one

C9H10O2 — CID 14241753

IUPAC(3R,3aR)-3-methyl-3a,6-dihydro-3H-2-benzofuran-1-one
SMILESC[C@H]1OC(=O)C2=CCC=C[C@H]21
InChIInChI=1S/C9H10O2/c1-6-7-4-2-3-5-8(7)9(10)11-6/h2,4-7H,3H2,1H3/t6-,7+/m1/s1
InChIKeyFMMJUSQGEQUTAH-RQJHMYQMSA-N
MW150.18 g/mol
LogP1.43
Rot. Bonds

About (3R,3aR)-3-methyl-3a,6-dihydro-3H-2-benzofuran-1-one

(3R,3aR)-3-methyl-3a,6-dihydro-3H-2-benzofuran-1-one (PubChem CID 14241753) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is (3R,3aR)-3-methyl-3a,6-dihydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R,3aR)-3-methyl-3a,6-dihydro-3H-2-benzofuran-1-one
PubChem CID14241753
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Name(3R,3aR)-3-methyl-3a,6-dihydro-3H-2-benzofuran-1-one
SMILESC[C@H]1OC(=O)C2=CCC=C[C@H]21
InChIInChI=1S/C9H10O2/c1-6-7-4-2-3-5-8(7)9(10)11-6/h2,4-7H,3H2,1H3/t6-,7+/m1/s1
InChIKeyFMMJUSQGEQUTAH-RQJHMYQMSA-N
XLogP1.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.43
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 (3R,3aR)-3-methyl-3a,6-dihydro-3H-2-benzofuran-1-one?
The IUPAC name of (3R,3aR)-3-methyl-3a,6-dihydro-3H-2-benzofuran-1-one (CID 14241753) is (3R,3aR)-3-methyl-3a,6-dihydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R,3aR)-3-methyl-3a,6-dihydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3R,3aR)-3-methyl-3a,6-dihydro-3H-2-benzofuran-1-one is C[C@H]1OC(=O)C2=CCC=C[C@H]21.
What is the InChIKey of (3R,3aR)-3-methyl-3a,6-dihydro-3H-2-benzofuran-1-one?
The InChIKey is FMMJUSQGEQUTAH-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H10O2/c1-6-7-4-2-3-5-8(7)9(10)11-6/h2,4-7H,3H2,1H3/t6-,7+/m1/s1.
What are the key properties of (3R,3aR)-3-methyl-3a,6-dihydro-3H-2-benzofuran-1-one?
(3R,3aR)-3-methyl-3a,6-dihydro-3H-2-benzofuran-1-one has a molecular weight of 150.18 g/mol, XLogP of 1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR)-3-methyl-3a,6-dihydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 14241753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).