methyl (3S,3aS,7aS)-3-acetyl-4-formyl-3a,5-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3H-1-benzofuran-5-carboxylate

C15H20O6 — CID 10827762

IUPACmethyl (3S,3aS,7aS)-3-acetyl-4-formyl-3a,5-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3H-1-benzofuran-5-carboxylate
SMILESCOC(=O)C1(C)CC[C@@H]2OC(=O)[C@H](C(C)=O)[C@]2(C)C1C=O
InChIInChI=1S/C15H20O6/c1-8(17)11-12(18)21-10-5-6-14(2,13(19)20-4)9(7-16)15(10,11)3/h7,9-11H,5-6H2,1-4H3/t9?,10-,11-,14?,15+/m0/s1
InChIKeyLPFHWGAYHGDRRE-ULZMVXRWSA-N
MW296.32 g/mol
LogP0.91
Rot. Bonds3

About methyl (3S,3aS,7aS)-3-acetyl-4-formyl-3a,5-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3H-1-benzofuran-5-carboxylate

methyl (3S,3aS,7aS)-3-acetyl-4-formyl-3a,5-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3H-1-benzofuran-5-carboxylate (PubChem CID 10827762) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is methyl (3S,3aS,7aS)-3-acetyl-4-formyl-3a,5-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3H-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl (3S,3aS,7aS)-3-acetyl-4-formyl-3a,5-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3H-1-benzofuran-5-carboxylate
PubChem CID10827762
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Namemethyl (3S,3aS,7aS)-3-acetyl-4-formyl-3a,5-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3H-1-benzofuran-5-carboxylate
SMILESCOC(=O)C1(C)CC[C@@H]2OC(=O)[C@H](C(C)=O)[C@]2(C)C1C=O
InChIInChI=1S/C15H20O6/c1-8(17)11-12(18)21-10-5-6-14(2,13(19)20-4)9(7-16)15(10,11)3/h7,9-11H,5-6H2,1-4H3/t9?,10-,11-,14?,15+/m0/s1
InChIKeyLPFHWGAYHGDRRE-ULZMVXRWSA-N
XLogP0.91
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (3S,3aS,7aS)-3-acetyl-4-formyl-3a,5-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3H-1-benzofuran-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (3aS,5S,7aR)-5-methyl-7a-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-3,3a,6,7-tetrahydro-1-benzofuran-5-carboxylate
CID 10593242
[(1R,3aR,5R,6S,7S,7aS)-7-formyl-1,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl] acetate
CID 117826497
[(1R,3aR,5R,6S,7S,7aS)-7-acetyl-1,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl] acetate
CID 117826498
methyl (1S,4S,8R,9S,12S)-9,12-dimethyl-3,5-dioxo-2-oxatricyclo[6.3.1.04,12]dodecane-9-carboxylate
CID 10564690
methyl (1S,4S,8R,9R,12S)-9,12-dimethyl-3,5-dioxo-2-oxatricyclo[6.3.1.04,12]dodecane-9-carboxylate
CID 10588809
methyl 2-[(3aR,4S,7aS)-3a,4,7,7-tetramethyl-2,5-dioxo-6,7a-dihydro-3H-1-benzofuran-4-yl]acetate
CID 10924004
(1S,4S,8S,12S)-9,9,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,5,7-trione
CID 11054062
(3aS,4S,7aS)-3-acetyl-3a,5,5-trimethyl-2-oxo-4,6,7,7a-tetrahydro-3H-1-benzofuran-4-carbaldehyde
CID 21632415
methyl 3-[(3aR,5S,7aR)-5,7a-dimethyl-2,4-dioxo-3,5,6,7-tetrahydro-1-benzofuran-3a-yl]propanoate
CID 23253647
3-O-ethyl 5-O,5-O'-dimethyl (3S,3aR,7aR)-2-oxo-3,3a,4,6,7,7a-hexahydro-1-benzofuran-3,5,5-tricarboxylate
CID 23659479
diethyl (3aS,7S,7aS)-7-formyl-3,3a,5,6,7,7a-hexahydro-2H-1-benzofuran-4,4-dicarboxylate
CID 101769252
ethyl 3-[(3aR,7aS)-2,4-dioxo-5,6,7,7a-tetrahydro-3H-1-benzofuran-3a-yl]propanoate
CID 132488124

Frequently Asked Questions

What is the IUPAC name of methyl (3S,3aS,7aS)-3-acetyl-4-formyl-3a,5-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3H-1-benzofuran-5-carboxylate?
The IUPAC name of methyl (3S,3aS,7aS)-3-acetyl-4-formyl-3a,5-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3H-1-benzofuran-5-carboxylate (CID 10827762) is methyl (3S,3aS,7aS)-3-acetyl-4-formyl-3a,5-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3H-1-benzofuran-5-carboxylate.
What is the SMILES notation for methyl (3S,3aS,7aS)-3-acetyl-4-formyl-3a,5-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3H-1-benzofuran-5-carboxylate?
The canonical SMILES for methyl (3S,3aS,7aS)-3-acetyl-4-formyl-3a,5-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3H-1-benzofuran-5-carboxylate is COC(=O)C1(C)CC[C@@H]2OC(=O)[C@H](C(C)=O)[C@]2(C)C1C=O.
What is the InChIKey of methyl (3S,3aS,7aS)-3-acetyl-4-formyl-3a,5-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3H-1-benzofuran-5-carboxylate?
The InChIKey is LPFHWGAYHGDRRE-ULZMVXRWSA-N. The full InChI is InChI=1S/C15H20O6/c1-8(17)11-12(18)21-10-5-6-14(2,13(19)20-4)9(7-16)15(10,11)3/h7,9-11H,5-6H2,1-4H3/t9?,10-,11-,14?,15+/m0/s1.
What are the key properties of methyl (3S,3aS,7aS)-3-acetyl-4-formyl-3a,5-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3H-1-benzofuran-5-carboxylate?
methyl (3S,3aS,7aS)-3-acetyl-4-formyl-3a,5-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3H-1-benzofuran-5-carboxylate has a molecular weight of 296.32 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,3aS,7aS)-3-acetyl-4-formyl-3a,5-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3H-1-benzofuran-5-carboxylate is sourced from PubChem (CID 10827762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).