(3aR,7aS)-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione

C9H10O3 — CID 91982566

IUPAC(3aR,7aS)-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione
SMILESC[C@]12C=CC(=O)C[C@H]1C(=O)CO2
InChIInChI=1S/C9H10O3/c1-9-3-2-6(10)4-7(9)8(11)5-12-9/h2-3,7H,4-5H2,1H3/t7-,9-/m0/s1
InChIKeyKKEFHBOBTGFSPV-CBAPKCEASA-N
MW166.18 g/mol
LogP0.49
Rot. Bonds

About (3aR,7aS)-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione

(3aR,7aS)-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione (PubChem CID 91982566) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is (3aR,7aS)-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione.

Molecular Properties

Compound Name(3aR,7aS)-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione
PubChem CID91982566
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name(3aR,7aS)-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione
SMILESC[C@]12C=CC(=O)C[C@H]1C(=O)CO2
InChIInChI=1S/C9H10O3/c1-9-3-2-6(10)4-7(9)8(11)5-12-9/h2-3,7H,4-5H2,1H3/t7-,9-/m0/s1
InChIKeyKKEFHBOBTGFSPV-CBAPKCEASA-N
XLogP0.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7a-Methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one
CID 21580203
(3aS,7aR)-3a,7,7a-trimethyl-4H-1-benzofuran-3,5-dione
CID 11521238
(3aS,7aR)-7a-propan-2-yl-3a,4-dihydro-1-benzofuran-3,5-dione
CID 11694075
(3aS,7aR)-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione
CID 23584486
(3aS,4S,7aR)-4,6,7a-trimethyl-3a,4-dihydro-1-benzofuran-3,5-dione
CID 91982570
(3aS,7aR)-7a-ethyl-3a,4-dihydro-1-benzofuran-3,5-dione
CID 91982573
(3aS,7aR)-7a-tert-butyl-3a,4-dihydro-1-benzofuran-3,5-dione
CID 91982574
[(3aS,7aR)-3,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]methyl acetate
CID 91982761
(3aS,7aR)-7a-(2-methoxyethyl)-3a,4-dihydro-1-benzofuran-3,5-dione
CID 92020039
methyl 3-[(3aS,7aR)-3,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]propanoate
CID 101399372
(3aR,7aS)-7a-methyl-3a,4-dihydro-1-benzofuran-2,3,5-trione
CID 178341835
(3aS,4R)-4-methyl-2-methylidene-3,3a,4,7a-tetrahydro-1-benzofuran-5-one
CID 121399558

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione?
The IUPAC name of (3aR,7aS)-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione (CID 91982566) is (3aR,7aS)-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione.
What is the SMILES notation for (3aR,7aS)-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione?
The canonical SMILES for (3aR,7aS)-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione is C[C@]12C=CC(=O)C[C@H]1C(=O)CO2.
What is the InChIKey of (3aR,7aS)-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione?
The InChIKey is KKEFHBOBTGFSPV-CBAPKCEASA-N. The full InChI is InChI=1S/C9H10O3/c1-9-3-2-6(10)4-7(9)8(11)5-12-9/h2-3,7H,4-5H2,1H3/t7-,9-/m0/s1.
What are the key properties of (3aR,7aS)-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione?
(3aR,7aS)-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione has a molecular weight of 166.18 g/mol, XLogP of 0.49, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione is sourced from PubChem (CID 91982566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).