(3S,3aR,7R,7aS)-5-ethyl-3,7-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one

C12H18O2 — CID 134980722

IUPAC(3S,3aR,7R,7aS)-5-ethyl-3,7-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESCCC1=C[C@@H](C)[C@@H]2C(=O)O[C@@H](C)[C@@H]2C1
InChIInChI=1S/C12H18O2/c1-4-9-5-7(2)11-10(6-9)8(3)14-12(11)13/h5,7-8,10-11H,4,6H2,1-3H3/t7-,8+,10+,11+/m1/s1
InChIKeyHDJXMJAYSXDACR-IFFSRLJSSA-N
MW194.27 g/mol
LogP2.54
Rot. Bonds1

About (3S,3aR,7R,7aS)-5-ethyl-3,7-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one

(3S,3aR,7R,7aS)-5-ethyl-3,7-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 134980722) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (3S,3aR,7R,7aS)-5-ethyl-3,7-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S,3aR,7R,7aS)-5-ethyl-3,7-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
PubChem CID134980722
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(3S,3aR,7R,7aS)-5-ethyl-3,7-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESCCC1=C[C@@H](C)[C@@H]2C(=O)O[C@@H](C)[C@@H]2C1
InChIInChI=1S/C12H18O2/c1-4-9-5-7(2)11-10(6-9)8(3)14-12(11)13/h5,7-8,10-11H,4,6H2,1-3H3/t7-,8+,10+,11+/m1/s1
InChIKeyHDJXMJAYSXDACR-IFFSRLJSSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,3aR,7R,7aS)-5-ethyl-3,7-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one with MolForge

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Related Compounds

2(3H)-Benzofuranone, 3a,4,5,7a-tetrahydro-3,6-dimethyl-
CID 6427076
Leukomisin
CID 167683
Wine lactone
CID 10820954
Sedanolide
CID 5018391
Cnidilide
CID 160710
3,6,9-Trimethyl-3,3A,4,5,9A,9B-Hexahydroazuleno(4,5-B)Furan-2,7-Dione
CID 291264
(3S,3aS,6E,10E,11aS)-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 6475829
Diisopropyl dilinoleate
CID 57356744
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-(4-methyl-3-penten-1-yl)-
CID 122486
Hydroxypelenolide
CID 131752028
Neocnidilide
CID 3083857
(3R,3aR,7S,8aR)-6-(3-hydroxybutyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 122182541

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7R,7aS)-5-ethyl-3,7-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3S,3aR,7R,7aS)-5-ethyl-3,7-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one (CID 134980722) is (3S,3aR,7R,7aS)-5-ethyl-3,7-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S,3aR,7R,7aS)-5-ethyl-3,7-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3S,3aR,7R,7aS)-5-ethyl-3,7-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one is CCC1=C[C@@H](C)[C@@H]2C(=O)O[C@@H](C)[C@@H]2C1.
What is the InChIKey of (3S,3aR,7R,7aS)-5-ethyl-3,7-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is HDJXMJAYSXDACR-IFFSRLJSSA-N. The full InChI is InChI=1S/C12H18O2/c1-4-9-5-7(2)11-10(6-9)8(3)14-12(11)13/h5,7-8,10-11H,4,6H2,1-3H3/t7-,8+,10+,11+/m1/s1.
What are the key properties of (3S,3aR,7R,7aS)-5-ethyl-3,7-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
(3S,3aR,7R,7aS)-5-ethyl-3,7-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7R,7aS)-5-ethyl-3,7-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 134980722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).