[(3Z,3aR,4R,7aS)-3-(1-acetyloxyethylidene)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-4-yl] acetate

C15H18O6 — CID 102345881

IUPAC[(3Z,3aR,4R,7aS)-3-(1-acetyloxyethylidene)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-4-yl] acetate
SMILESCC(=O)O/C(C)=C1\CO[C@@]2(C)C=CC(=O)[C@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C15H18O6/c1-8(20-9(2)16)11-7-19-15(4)6-5-12(18)14(13(11)15)21-10(3)17/h5-6,13-14H,7H2,1-4H3/b11-8+/t13-,14+,15+/m1/s1
InChIKeyLOEPODPYYBWTQM-KVJLEBMDSA-N
MW294.30 g/mol
LogP1.30
Rot. Bonds2

About [(3Z,3aR,4R,7aS)-3-(1-acetyloxyethylidene)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-4-yl] acetate

[(3Z,3aR,4R,7aS)-3-(1-acetyloxyethylidene)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-4-yl] acetate (PubChem CID 102345881) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is [(3Z,3aR,4R,7aS)-3-(1-acetyloxyethylidene)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-4-yl] acetate.

Molecular Properties

Compound Name[(3Z,3aR,4R,7aS)-3-(1-acetyloxyethylidene)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-4-yl] acetate
PubChem CID102345881
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Name[(3Z,3aR,4R,7aS)-3-(1-acetyloxyethylidene)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-4-yl] acetate
SMILESCC(=O)O/C(C)=C1\CO[C@@]2(C)C=CC(=O)[C@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C15H18O6/c1-8(20-9(2)16)11-7-19-15(4)6-5-12(18)14(13(11)15)21-10(3)17/h5-6,13-14H,7H2,1-4H3/b11-8+/t13-,14+,15+/m1/s1
InChIKeyLOEPODPYYBWTQM-KVJLEBMDSA-N
XLogP1.30
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze [(3Z,3aR,4R,7aS)-3-(1-acetyloxyethylidene)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-4-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1Z)-1-[(3aS,7aS)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate
CID 102482026
[(1Z)-1-[(3aR,5R,7aS)-6-bromo-5-hydroxy-7a-methyl-4,5-dihydro-3aH-1-benzofuran-3-ylidene]ethyl] acetate
CID 70682853
[(2R,3R)-2-methyl-4-oxo-2,3-dihydropyran-3-yl] acetate
CID 131843119
[(1Z)-1-[(3aR,7aR)-3a,7a-dimethyl-5-oxo-4H-1-benzofuran-3-ylidene]ethyl] acetate
CID 70687090
[(1E)-1-[(1R,4S)-4-methyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethyl] acetate
CID 10560301
[(2R,3R)-3-acetyloxy-4-oxo-2,3-dihydropyran-2-yl]methyl acetate
CID 11031606
(5-methyl-2-oxo-5-phenylcyclohex-3-en-1-yl) acetate
CID 13380302
[(1R,2R,6S)-2-acetyloxy-5-oxo-6-propanoyloxycyclohex-3-en-1-yl] propanoate
CID 10613997
(4-acetyloxy-8-hydroxy-1,5,8-trimethyl-2-oxo-1,3a,4,8a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl) 2-methylbut-2-enoate
CID 162941413
[(1R,4S)-4-hydroxy-4-methylcyclohex-2-en-1-yl] acetate
CID 10559066
dimethyl (3Z)-3-(1-acetyloxyethylidene)-4-ethenylcyclopentane-1,1-dicarboxylate
CID 102208222
[(1S,6R,7aR)-6-[(1Z)-1-(2,2-dimethylcyclopentylidene)ethyl]-7,7-dimethyl-4,5,6,7a-tetrahydro-1H-2-benzofuran-1-yl] acetate
CID 163191584

Frequently Asked Questions

What is the IUPAC name of [(3Z,3aR,4R,7aS)-3-(1-acetyloxyethylidene)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-4-yl] acetate?
The IUPAC name of [(3Z,3aR,4R,7aS)-3-(1-acetyloxyethylidene)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-4-yl] acetate (CID 102345881) is [(3Z,3aR,4R,7aS)-3-(1-acetyloxyethylidene)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-4-yl] acetate.
What is the SMILES notation for [(3Z,3aR,4R,7aS)-3-(1-acetyloxyethylidene)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-4-yl] acetate?
The canonical SMILES for [(3Z,3aR,4R,7aS)-3-(1-acetyloxyethylidene)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-4-yl] acetate is CC(=O)O/C(C)=C1\CO[C@@]2(C)C=CC(=O)[C@H](OC(C)=O)[C@@H]12.
What is the InChIKey of [(3Z,3aR,4R,7aS)-3-(1-acetyloxyethylidene)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-4-yl] acetate?
The InChIKey is LOEPODPYYBWTQM-KVJLEBMDSA-N. The full InChI is InChI=1S/C15H18O6/c1-8(20-9(2)16)11-7-19-15(4)6-5-12(18)14(13(11)15)21-10(3)17/h5-6,13-14H,7H2,1-4H3/b11-8+/t13-,14+,15+/m1/s1.
What are the key properties of [(3Z,3aR,4R,7aS)-3-(1-acetyloxyethylidene)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-4-yl] acetate?
[(3Z,3aR,4R,7aS)-3-(1-acetyloxyethylidene)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-4-yl] acetate has a molecular weight of 294.30 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,3aR,4R,7aS)-3-(1-acetyloxyethylidene)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-4-yl] acetate is sourced from PubChem (CID 102345881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).