[(Z,3S)-1-[(2S,3S,4R)-3-hydroxy-4-methoxy-6-oxooxan-2-yl]hept-1-en-3-yl] acetate

C15H24O6 — CID 10402531

IUPAC[(Z,3S)-1-[(2S,3S,4R)-3-hydroxy-4-methoxy-6-oxooxan-2-yl]hept-1-en-3-yl] acetate
SMILESCCCC[C@@H](/C=C\[C@@H]1OC(=O)C[C@@H](OC)[C@@H]1O)OC(C)=O
InChIInChI=1S/C15H24O6/c1-4-5-6-11(20-10(2)16)7-8-12-15(18)13(19-3)9-14(17)21-12/h7-8,11-13,15,18H,4-6,9H2,1-3H3/b8-7-/t11-,12-,13+,15+/m0/s1
InChIKeyGKKOQWIEKASIGY-VMVKDKSBSA-N
MW300.35 g/mol
LogP1.36
Rot. Bonds7

About [(Z,3S)-1-[(2S,3S,4R)-3-hydroxy-4-methoxy-6-oxooxan-2-yl]hept-1-en-3-yl] acetate

[(Z,3S)-1-[(2S,3S,4R)-3-hydroxy-4-methoxy-6-oxooxan-2-yl]hept-1-en-3-yl] acetate (PubChem CID 10402531) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is [(Z,3S)-1-[(2S,3S,4R)-3-hydroxy-4-methoxy-6-oxooxan-2-yl]hept-1-en-3-yl] acetate.

Molecular Properties

Compound Name[(Z,3S)-1-[(2S,3S,4R)-3-hydroxy-4-methoxy-6-oxooxan-2-yl]hept-1-en-3-yl] acetate
PubChem CID10402531
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Name[(Z,3S)-1-[(2S,3S,4R)-3-hydroxy-4-methoxy-6-oxooxan-2-yl]hept-1-en-3-yl] acetate
SMILESCCCC[C@@H](/C=C\[C@@H]1OC(=O)C[C@@H](OC)[C@@H]1O)OC(C)=O
InChIInChI=1S/C15H24O6/c1-4-5-6-11(20-10(2)16)7-8-12-15(18)13(19-3)9-14(17)21-12/h7-8,11-13,15,18H,4-6,9H2,1-3H3/b8-7-/t11-,12-,13+,15+/m0/s1
InChIKeyGKKOQWIEKASIGY-VMVKDKSBSA-N
XLogP1.36
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(Z,3S)-1-[(2S,3S,4R)-3-hydroxy-4-methoxy-6-oxooxan-2-yl]hept-1-en-3-yl] acetate 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 [(Z,3S)-1-[(2S,3S,4R)-3-hydroxy-4-methoxy-6-oxooxan-2-yl]hept-1-en-3-yl] acetate?
The IUPAC name of [(Z,3S)-1-[(2S,3S,4R)-3-hydroxy-4-methoxy-6-oxooxan-2-yl]hept-1-en-3-yl] acetate (CID 10402531) is [(Z,3S)-1-[(2S,3S,4R)-3-hydroxy-4-methoxy-6-oxooxan-2-yl]hept-1-en-3-yl] acetate.
What is the SMILES notation for [(Z,3S)-1-[(2S,3S,4R)-3-hydroxy-4-methoxy-6-oxooxan-2-yl]hept-1-en-3-yl] acetate?
The canonical SMILES for [(Z,3S)-1-[(2S,3S,4R)-3-hydroxy-4-methoxy-6-oxooxan-2-yl]hept-1-en-3-yl] acetate is CCCC[C@@H](/C=C\[C@@H]1OC(=O)C[C@@H](OC)[C@@H]1O)OC(C)=O.
What is the InChIKey of [(Z,3S)-1-[(2S,3S,4R)-3-hydroxy-4-methoxy-6-oxooxan-2-yl]hept-1-en-3-yl] acetate?
The InChIKey is GKKOQWIEKASIGY-VMVKDKSBSA-N. The full InChI is InChI=1S/C15H24O6/c1-4-5-6-11(20-10(2)16)7-8-12-15(18)13(19-3)9-14(17)21-12/h7-8,11-13,15,18H,4-6,9H2,1-3H3/b8-7-/t11-,12-,13+,15+/m0/s1.
What are the key properties of [(Z,3S)-1-[(2S,3S,4R)-3-hydroxy-4-methoxy-6-oxooxan-2-yl]hept-1-en-3-yl] acetate?
[(Z,3S)-1-[(2S,3S,4R)-3-hydroxy-4-methoxy-6-oxooxan-2-yl]hept-1-en-3-yl] acetate has a molecular weight of 300.35 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,3S)-1-[(2S,3S,4R)-3-hydroxy-4-methoxy-6-oxooxan-2-yl]hept-1-en-3-yl] acetate is sourced from PubChem (CID 10402531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).