methyl 7-[(3R,4R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxooxolan-3-yl]heptanoate

C20H34O5 — CID 90673601

IUPACmethyl 7-[(3R,4R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxooxolan-3-yl]heptanoate
SMILESCCCCC[C@H](O)/C=C/[C@H]1COC(=O)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C20H34O5/c1-3-4-7-10-17(21)14-13-16-15-25-20(23)18(16)11-8-5-6-9-12-19(22)24-2/h13-14,16-18,21H,3-12,15H2,1-2H3/b14-13+/t16-,17-,18+/m0/s1
InChIKeyQKIWIMOLPKYATQ-YUDUXVMTSA-N
MW354.49 g/mol
LogP3.79
Rot. Bonds13

About methyl 7-[(3R,4R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxooxolan-3-yl]heptanoate

methyl 7-[(3R,4R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxooxolan-3-yl]heptanoate (PubChem CID 90673601) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is methyl 7-[(3R,4R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxooxolan-3-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(3R,4R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxooxolan-3-yl]heptanoate
PubChem CID90673601
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Namemethyl 7-[(3R,4R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxooxolan-3-yl]heptanoate
SMILESCCCCC[C@H](O)/C=C/[C@H]1COC(=O)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C20H34O5/c1-3-4-7-10-17(21)14-13-16-15-25-20(23)18(16)11-8-5-6-9-12-19(22)24-2/h13-14,16-18,21H,3-12,15H2,1-2H3/b14-13+/t16-,17-,18+/m0/s1
InChIKeyQKIWIMOLPKYATQ-YUDUXVMTSA-N
XLogP3.79
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.79
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 7-[(3R,4R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxooxolan-3-yl]heptanoate 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 7-[(3R,4R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxooxolan-3-yl]heptanoate?
The IUPAC name of methyl 7-[(3R,4R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxooxolan-3-yl]heptanoate (CID 90673601) is methyl 7-[(3R,4R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxooxolan-3-yl]heptanoate.
What is the SMILES notation for methyl 7-[(3R,4R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxooxolan-3-yl]heptanoate?
The canonical SMILES for methyl 7-[(3R,4R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxooxolan-3-yl]heptanoate is CCCCC[C@H](O)/C=C/[C@H]1COC(=O)[C@@H]1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(3R,4R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxooxolan-3-yl]heptanoate?
The InChIKey is QKIWIMOLPKYATQ-YUDUXVMTSA-N. The full InChI is InChI=1S/C20H34O5/c1-3-4-7-10-17(21)14-13-16-15-25-20(23)18(16)11-8-5-6-9-12-19(22)24-2/h13-14,16-18,21H,3-12,15H2,1-2H3/b14-13+/t16-,17-,18+/m0/s1.
What are the key properties of methyl 7-[(3R,4R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxooxolan-3-yl]heptanoate?
methyl 7-[(3R,4R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxooxolan-3-yl]heptanoate has a molecular weight of 354.49 g/mol, XLogP of 3.79, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(3R,4R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxooxolan-3-yl]heptanoate is sourced from PubChem (CID 90673601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).