[(3aR,4S,7S,8aR)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-4-yl] 3-methylbutanoate

C20H28O5 — CID 162676168

IUPAC[(3aR,4S,7S,8aR)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-4-yl] 3-methylbutanoate
SMILESC=C1C(=O)O[C@@H]2C[C@H](C)C(CCC(C)=O)=C[C@H](OC(=O)CC(C)C)[C@H]12
InChIInChI=1S/C20H28O5/c1-11(2)8-18(22)24-17-10-15(7-6-13(4)21)12(3)9-16-19(17)14(5)20(23)25-16/h10-12,16-17,19H,5-9H2,1-4H3/t12-,16+,17-,19+/m0/s1
InChIKeySZNNBCAVBUIFNA-UXDKQJBESA-N
MW348.44 g/mol
LogP3.38
Rot. Bonds6

About [(3aR,4S,7S,8aR)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-4-yl] 3-methylbutanoate

[(3aR,4S,7S,8aR)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-4-yl] 3-methylbutanoate (PubChem CID 162676168) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is [(3aR,4S,7S,8aR)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-4-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(3aR,4S,7S,8aR)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-4-yl] 3-methylbutanoate
PubChem CID162676168
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name[(3aR,4S,7S,8aR)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-4-yl] 3-methylbutanoate
SMILESC=C1C(=O)O[C@@H]2C[C@H](C)C(CCC(C)=O)=C[C@H](OC(=O)CC(C)C)[C@H]12
InChIInChI=1S/C20H28O5/c1-11(2)8-18(22)24-17-10-15(7-6-13(4)21)12(3)9-16-19(17)14(5)20(23)25-16/h10-12,16-17,19H,5-9H2,1-4H3/t12-,16+,17-,19+/m0/s1
InChIKeySZNNBCAVBUIFNA-UXDKQJBESA-N
XLogP3.38
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3aR,4S,7S,8aR)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-4-yl] 3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,7S,8aR)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-4-yl] 3-methylbutanoate?
The IUPAC name of [(3aR,4S,7S,8aR)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-4-yl] 3-methylbutanoate (CID 162676168) is [(3aR,4S,7S,8aR)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-4-yl] 3-methylbutanoate.
What is the SMILES notation for [(3aR,4S,7S,8aR)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-4-yl] 3-methylbutanoate?
The canonical SMILES for [(3aR,4S,7S,8aR)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-4-yl] 3-methylbutanoate is C=C1C(=O)O[C@@H]2C[C@H](C)C(CCC(C)=O)=C[C@H](OC(=O)CC(C)C)[C@H]12.
What is the InChIKey of [(3aR,4S,7S,8aR)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-4-yl] 3-methylbutanoate?
The InChIKey is SZNNBCAVBUIFNA-UXDKQJBESA-N. The full InChI is InChI=1S/C20H28O5/c1-11(2)8-18(22)24-17-10-15(7-6-13(4)21)12(3)9-16-19(17)14(5)20(23)25-16/h10-12,16-17,19H,5-9H2,1-4H3/t12-,16+,17-,19+/m0/s1.
What are the key properties of [(3aR,4S,7S,8aR)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-4-yl] 3-methylbutanoate?
[(3aR,4S,7S,8aR)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-4-yl] 3-methylbutanoate has a molecular weight of 348.44 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,7S,8aR)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-4-yl] 3-methylbutanoate is sourced from PubChem (CID 162676168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).