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

C18H24O5 — CID 162655158

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] propanoate
SMILESC=C1C(=O)O[C@@H]2C[C@H](C)C(CCC(C)=O)=C[C@H](OC(=O)CC)[C@H]12
InChIInChI=1S/C18H24O5/c1-5-16(20)22-15-9-13(7-6-11(3)19)10(2)8-14-17(15)12(4)18(21)23-14/h9-10,14-15,17H,4-8H2,1-3H3/t10-,14+,15-,17+/m0/s1
InChIKeyORMLVFQLMLOFFB-MWHMUSMRSA-N
MW320.39 g/mol
LogP2.74
Rot. Bonds5

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] propanoate

[(3aR,4S,7S,8aR)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-4-yl] propanoate (PubChem CID 162655158) has the molecular formula C18H24O5 and a molecular weight of 320.39 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] propanoate.

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] propanoate
PubChem CID162655158
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
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] propanoate
SMILESC=C1C(=O)O[C@@H]2C[C@H](C)C(CCC(C)=O)=C[C@H](OC(=O)CC)[C@H]12
InChIInChI=1S/C18H24O5/c1-5-16(20)22-15-9-13(7-6-11(3)19)10(2)8-14-17(15)12(4)18(21)23-14/h9-10,14-15,17H,4-8H2,1-3H3/t10-,14+,15-,17+/m0/s1
InChIKeyORMLVFQLMLOFFB-MWHMUSMRSA-N
XLogP2.74
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.74
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] propanoate 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] propanoate?
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] propanoate (CID 162655158) 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] propanoate.
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] propanoate?
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] propanoate is C=C1C(=O)O[C@@H]2C[C@H](C)C(CCC(C)=O)=C[C@H](OC(=O)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] propanoate?
The InChIKey is ORMLVFQLMLOFFB-MWHMUSMRSA-N. The full InChI is InChI=1S/C18H24O5/c1-5-16(20)22-15-9-13(7-6-11(3)19)10(2)8-14-17(15)12(4)18(21)23-14/h9-10,14-15,17H,4-8H2,1-3H3/t10-,14+,15-,17+/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] propanoate?
[(3aR,4S,7S,8aR)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-4-yl] propanoate has a molecular weight of 320.39 g/mol, XLogP of 2.74, 5 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] propanoate is sourced from PubChem (CID 162655158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).