[(3S,4S,5S,6S)-5-acetyloxy-3,6-dimethoxyocta-1,7-dien-4-yl] acetate

C14H22O6 — CID 10859092

IUPAC[(3S,4S,5S,6S)-5-acetyloxy-3,6-dimethoxyocta-1,7-dien-4-yl] acetate
SMILESC=C[C@H](OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C=C)OC
InChIInChI=1S/C14H22O6/c1-7-11(17-5)13(19-9(3)15)14(20-10(4)16)12(8-2)18-6/h7-8,11-14H,1-2H2,3-6H3/t11-,12-,13-,14-/m0/s1
InChIKeyJWFSJKLBKRUZNF-XUXIUFHCSA-N
MW286.32 g/mol
LogP1.25
Rot. Bonds9

About [(3S,4S,5S,6S)-5-acetyloxy-3,6-dimethoxyocta-1,7-dien-4-yl] acetate

[(3S,4S,5S,6S)-5-acetyloxy-3,6-dimethoxyocta-1,7-dien-4-yl] acetate (PubChem CID 10859092) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is [(3S,4S,5S,6S)-5-acetyloxy-3,6-dimethoxyocta-1,7-dien-4-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5S,6S)-5-acetyloxy-3,6-dimethoxyocta-1,7-dien-4-yl] acetate
PubChem CID10859092
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name[(3S,4S,5S,6S)-5-acetyloxy-3,6-dimethoxyocta-1,7-dien-4-yl] acetate
SMILESC=C[C@H](OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C=C)OC
InChIInChI=1S/C14H22O6/c1-7-11(17-5)13(19-9(3)15)14(20-10(4)16)12(8-2)18-6/h7-8,11-14H,1-2H2,3-6H3/t11-,12-,13-,14-/m0/s1
InChIKeyJWFSJKLBKRUZNF-XUXIUFHCSA-N
XLogP1.25
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S,4S,5S,6S)-5-acetyloxy-3,6-dimethoxyocta-1,7-dien-4-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 [(3S,4S,5S,6S)-5-acetyloxy-3,6-dimethoxyocta-1,7-dien-4-yl] acetate?
The IUPAC name of [(3S,4S,5S,6S)-5-acetyloxy-3,6-dimethoxyocta-1,7-dien-4-yl] acetate (CID 10859092) is [(3S,4S,5S,6S)-5-acetyloxy-3,6-dimethoxyocta-1,7-dien-4-yl] acetate.
What is the SMILES notation for [(3S,4S,5S,6S)-5-acetyloxy-3,6-dimethoxyocta-1,7-dien-4-yl] acetate?
The canonical SMILES for [(3S,4S,5S,6S)-5-acetyloxy-3,6-dimethoxyocta-1,7-dien-4-yl] acetate is C=C[C@H](OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C=C)OC.
What is the InChIKey of [(3S,4S,5S,6S)-5-acetyloxy-3,6-dimethoxyocta-1,7-dien-4-yl] acetate?
The InChIKey is JWFSJKLBKRUZNF-XUXIUFHCSA-N. The full InChI is InChI=1S/C14H22O6/c1-7-11(17-5)13(19-9(3)15)14(20-10(4)16)12(8-2)18-6/h7-8,11-14H,1-2H2,3-6H3/t11-,12-,13-,14-/m0/s1.
What are the key properties of [(3S,4S,5S,6S)-5-acetyloxy-3,6-dimethoxyocta-1,7-dien-4-yl] acetate?
[(3S,4S,5S,6S)-5-acetyloxy-3,6-dimethoxyocta-1,7-dien-4-yl] acetate has a molecular weight of 286.32 g/mol, XLogP of 1.25, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5S,6S)-5-acetyloxy-3,6-dimethoxyocta-1,7-dien-4-yl] acetate is sourced from PubChem (CID 10859092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).