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

C21H30O5 — CID 162667242

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] (3R)-3-methylpentanoate
SMILESC=C1C(=O)O[C@@H]2C[C@H](C)C(CCC(C)=O)=C[C@H](OC(=O)C[C@H](C)CC)[C@H]12
InChIInChI=1S/C21H30O5/c1-6-12(2)9-19(23)25-18-11-16(8-7-14(4)22)13(3)10-17-20(18)15(5)21(24)26-17/h11-13,17-18,20H,5-10H2,1-4H3/t12-,13+,17-,18+,20-/m1/s1
InChIKeyHKLNTXQGMWYTBA-OURCTZAQSA-N
MW362.47 g/mol
LogP3.77
Rot. Bonds7

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] (3R)-3-methylpentanoate

[(3aR,4S,7S,8aR)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-4-yl] (3R)-3-methylpentanoate (PubChem CID 162667242) has the molecular formula C21H30O5 and a molecular weight of 362.47 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] (3R)-3-methylpentanoate.

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] (3R)-3-methylpentanoate
PubChem CID162667242
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
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] (3R)-3-methylpentanoate
SMILESC=C1C(=O)O[C@@H]2C[C@H](C)C(CCC(C)=O)=C[C@H](OC(=O)C[C@H](C)CC)[C@H]12
InChIInChI=1S/C21H30O5/c1-6-12(2)9-19(23)25-18-11-16(8-7-14(4)22)13(3)10-17-20(18)15(5)21(24)26-17/h11-13,17-18,20H,5-10H2,1-4H3/t12-,13+,17-,18+,20-/m1/s1
InChIKeyHKLNTXQGMWYTBA-OURCTZAQSA-N
XLogP3.77
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.77
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] (3R)-3-methylpentanoate with MolForge

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

Launch Full Analysis

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] (3R)-3-methylpentanoate?
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] (3R)-3-methylpentanoate (CID 162667242) 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] (3R)-3-methylpentanoate.
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] (3R)-3-methylpentanoate?
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] (3R)-3-methylpentanoate is C=C1C(=O)O[C@@H]2C[C@H](C)C(CCC(C)=O)=C[C@H](OC(=O)C[C@H](C)CC)[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] (3R)-3-methylpentanoate?
The InChIKey is HKLNTXQGMWYTBA-OURCTZAQSA-N. The full InChI is InChI=1S/C21H30O5/c1-6-12(2)9-19(23)25-18-11-16(8-7-14(4)22)13(3)10-17-20(18)15(5)21(24)26-17/h11-13,17-18,20H,5-10H2,1-4H3/t12-,13+,17-,18+,20-/m1/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] (3R)-3-methylpentanoate?
[(3aR,4S,7S,8aR)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-4-yl] (3R)-3-methylpentanoate has a molecular weight of 362.47 g/mol, XLogP of 3.77, 7 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] (3R)-3-methylpentanoate is sourced from PubChem (CID 162667242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).