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

C12H18O3 — CID 134992316

IUPAC(3S,3aR,7R,7aR)-5-ethyl-7-methoxy-3-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESCCC1=C[C@@H](OC)[C@@H]2C(=O)O[C@@H](C)[C@@H]2C1
InChIInChI=1S/C12H18O3/c1-4-8-5-9-7(2)15-12(13)11(9)10(6-8)14-3/h6-7,9-11H,4-5H2,1-3H3/t7-,9-,10+,11+/m0/s1
InChIKeyNJYRGUXICQHCDJ-CPOMMVLXSA-N
MW210.27 g/mol
LogP1.92
Rot. Bonds2

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

(3S,3aR,7R,7aR)-5-ethyl-7-methoxy-3-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 134992316) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (3S,3aR,7R,7aR)-5-ethyl-7-methoxy-3-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S,3aR,7R,7aR)-5-ethyl-7-methoxy-3-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
PubChem CID134992316
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(3S,3aR,7R,7aR)-5-ethyl-7-methoxy-3-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESCCC1=C[C@@H](OC)[C@@H]2C(=O)O[C@@H](C)[C@@H]2C1
InChIInChI=1S/C12H18O3/c1-4-8-5-9-7(2)15-12(13)11(9)10(6-8)14-3/h6-7,9-11H,4-5H2,1-3H3/t7-,9-,10+,11+/m0/s1
InChIKeyNJYRGUXICQHCDJ-CPOMMVLXSA-N
XLogP1.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,3aR,7R,7aR)-5-ethyl-7-methoxy-3-methyl-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
Wine lactone
CID 10820954
Sedanolide
CID 5018391
(3S,3aS,6E,10E,11aS)-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 6475829
Millefin
CID 5319830
Neocnidilide
CID 3083857
Ncgc00380759-01_C23H34O6_
CID 75528893
1,6-O,O-diacetylbritannilactone [M+H]+
CID 25018669
Acetic acid (4S)-4-[(3aR)-2-oxo-3-methylene-4alpha-acetoxy-6-methyl-2,3,3aalpha,4,7,7aalpha-hexahydrobenzofuran-5-yl]pentyl ester
CID 56601800
[(3aR,4S,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] (3R)-3-methylpentanoate
CID 162661181
1,6-O,O-Diacetylbritannilactone
CID 10360513
Dihydrocostunolide
CID 5367639

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7R,7aR)-5-ethyl-7-methoxy-3-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3S,3aR,7R,7aR)-5-ethyl-7-methoxy-3-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one (CID 134992316) is (3S,3aR,7R,7aR)-5-ethyl-7-methoxy-3-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S,3aR,7R,7aR)-5-ethyl-7-methoxy-3-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3S,3aR,7R,7aR)-5-ethyl-7-methoxy-3-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one is CCC1=C[C@@H](OC)[C@@H]2C(=O)O[C@@H](C)[C@@H]2C1.
What is the InChIKey of (3S,3aR,7R,7aR)-5-ethyl-7-methoxy-3-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is NJYRGUXICQHCDJ-CPOMMVLXSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-8-5-9-7(2)15-12(13)11(9)10(6-8)14-3/h6-7,9-11H,4-5H2,1-3H3/t7-,9-,10+,11+/m0/s1.
What are the key properties of (3S,3aR,7R,7aR)-5-ethyl-7-methoxy-3-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
(3S,3aR,7R,7aR)-5-ethyl-7-methoxy-3-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 210.27 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7R,7aR)-5-ethyl-7-methoxy-3-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 134992316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).