methyl 4-[(E)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate

C17H26O5 — CID 70526542

IUPACmethyl 4-[(E)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate
SMILESCCCCCC(O)/C=C/C1C(C(=O)OC)CC2OC(=O)CC21
InChIInChI=1S/C17H26O5/c1-3-4-5-6-11(18)7-8-12-13-10-16(19)22-15(13)9-14(12)17(20)21-2/h7-8,11-15,18H,3-6,9-10H2,1-2H3/b8-7+
InChIKeyKAUTXRPJQNADTM-BQYQJAHWSA-N
MW310.39 g/mol
LogP2.22
Rot. Bonds7

About methyl 4-[(E)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate

methyl 4-[(E)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate (PubChem CID 70526542) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is methyl 4-[(E)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate
PubChem CID70526542
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Namemethyl 4-[(E)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate
SMILESCCCCCC(O)/C=C/C1C(C(=O)OC)CC2OC(=O)CC21
InChIInChI=1S/C17H26O5/c1-3-4-5-6-11(18)7-8-12-13-10-16(19)22-15(13)9-14(12)17(20)21-2/h7-8,11-15,18H,3-6,9-10H2,1-2H3/b8-7+
InChIKeyKAUTXRPJQNADTM-BQYQJAHWSA-N
XLogP2.22
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate 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 methyl 4-[(E)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate?
The IUPAC name of methyl 4-[(E)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate (CID 70526542) is methyl 4-[(E)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate.
What is the SMILES notation for methyl 4-[(E)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate?
The canonical SMILES for methyl 4-[(E)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate is CCCCCC(O)/C=C/C1C(C(=O)OC)CC2OC(=O)CC21.
What is the InChIKey of methyl 4-[(E)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate?
The InChIKey is KAUTXRPJQNADTM-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H26O5/c1-3-4-5-6-11(18)7-8-12-13-10-16(19)22-15(13)9-14(12)17(20)21-2/h7-8,11-15,18H,3-6,9-10H2,1-2H3/b8-7+.
What are the key properties of methyl 4-[(E)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate?
methyl 4-[(E)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate has a molecular weight of 310.39 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate is sourced from PubChem (CID 70526542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).