(3aS,7aS)-3a-methyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one

C9H12O2 — CID 169408879

IUPAC(3aS,7aS)-3a-methyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one
SMILESC[C@@]12CCC=C[C@@H]1OC(=O)C2
InChIInChI=1S/C9H12O2/c1-9-5-3-2-4-7(9)11-8(10)6-9/h2,4,7H,3,5-6H2,1H3/t7-,9-/m0/s1
InChIKeyQTUJTSYAAAQKPJ-CBAPKCEASA-N
MW152.19 g/mol
LogP1.66
Rot. Bonds

About (3aS,7aS)-3a-methyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one

(3aS,7aS)-3a-methyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one (PubChem CID 169408879) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (3aS,7aS)-3a-methyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aS,7aS)-3a-methyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one
PubChem CID169408879
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(3aS,7aS)-3a-methyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one
SMILESC[C@@]12CCC=C[C@@H]1OC(=O)C2
InChIInChI=1S/C9H12O2/c1-9-5-3-2-4-7(9)11-8(10)6-9/h2,4,7H,3,5-6H2,1H3/t7-,9-/m0/s1
InChIKeyQTUJTSYAAAQKPJ-CBAPKCEASA-N
XLogP1.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2(3H)-Benzofuranone, 3a,4,5,7a-tetrahydro-3,6-dimethyl-
CID 6427076
Wine lactone
CID 10820954
6-Oxabicyclo[3.2.1]oct-3-en-7-one
CID 376759
Wine lactone, (3S, 3aR, 7aR)
CID 10511262
Filifolide A
CID 90472998
(1S,5R)-2,2,4-trimethyl-6-oxabicyclo[3.2.1]oct-3-en-7-one
CID 14413455
Filifolide B
CID 102239722
3a,4,7,7a-Tetrahydro-1-benzofuran-2(3h)-one
CID 277477
3a,4,5,7a-tetrahydro-2(3H)-benzofuranone
CID 12368300
4,4,7a-Trimethyl (3h)-benzofuranone
CID 70541268
Wine lactone, (3R, 3aS, 7aS)
CID 10535063
(3aS,7aS)-3a,6-Dimethyl-3a,4,5,7a-tetrahydro-1-benzofuran-2(3H)-one
CID 71361095

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-3a-methyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one?
The IUPAC name of (3aS,7aS)-3a-methyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one (CID 169408879) is (3aS,7aS)-3a-methyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one.
What is the SMILES notation for (3aS,7aS)-3a-methyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one?
The canonical SMILES for (3aS,7aS)-3a-methyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one is C[C@@]12CCC=C[C@@H]1OC(=O)C2.
What is the InChIKey of (3aS,7aS)-3a-methyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one?
The InChIKey is QTUJTSYAAAQKPJ-CBAPKCEASA-N. The full InChI is InChI=1S/C9H12O2/c1-9-5-3-2-4-7(9)11-8(10)6-9/h2,4,7H,3,5-6H2,1H3/t7-,9-/m0/s1.
What are the key properties of (3aS,7aS)-3a-methyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one?
(3aS,7aS)-3a-methyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one has a molecular weight of 152.19 g/mol, XLogP of 1.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-3a-methyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one is sourced from PubChem (CID 169408879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).