[1-octoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-nonadec-9-enoate

C36H68O9 — CID 164500655

IUPAC[1-octoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-nonadec-9-enoate
SMILESCCCCCCCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCC)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C36H68O9/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-32(38)44-30(28-42-26-24-22-10-8-6-4-2)29-43-36-35(41)34(40)33(39)31(27-37)45-36/h15-16,30-31,33-37,39-41H,3-14,17-29H2,1-2H3/b16-15-
InChIKeyZGQZADHGMUWXFL-NXVVXOECSA-N
MW644.93 g/mol
LogP6.52
Rot. Bonds30

About [1-octoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-nonadec-9-enoate

[1-octoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-nonadec-9-enoate (PubChem CID 164500655) has the molecular formula C36H68O9 and a molecular weight of 644.93 g/mol. Its IUPAC name is [1-octoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-nonadec-9-enoate.

Molecular Properties

Compound Name[1-octoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-nonadec-9-enoate
PubChem CID164500655
Molecular FormulaC36H68O9
Molecular Weight644.93 g/mol
Exact Mass644.49
IUPAC Name[1-octoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-nonadec-9-enoate
SMILESCCCCCCCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCC)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C36H68O9/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-32(38)44-30(28-42-26-24-22-10-8-6-4-2)29-43-36-35(41)34(40)33(39)31(27-37)45-36/h15-16,30-31,33-37,39-41H,3-14,17-29H2,1-2H3/b16-15-
InChIKeyZGQZADHGMUWXFL-NXVVXOECSA-N
XLogP6.52
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.93
LogP ≤ 56.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [1-octoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-nonadec-9-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[(Z)-octacos-17-enoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] octanoate
CID 164501076
[1-hexadecoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 164509113
[1-tricosoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-nonadec-9-enoate
CID 164503017
[1-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] octanoate
CID 164505221
[1-tricosoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 164507752
[1-docosoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate
CID 164507810
[1-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate
CID 164500875
[1-[(Z)-heptadec-9-enoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate
CID 164501769
[1-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-pentadec-9-enoate
CID 164510216
[1-dodecoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] octacosanoate
CID 164501457
[1-pentadecoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate
CID 164510099
[1-octoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate
CID 164507686

Frequently Asked Questions

What is the IUPAC name of [1-octoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-nonadec-9-enoate?
The IUPAC name of [1-octoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-nonadec-9-enoate (CID 164500655) is [1-octoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-nonadec-9-enoate.
What is the SMILES notation for [1-octoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-nonadec-9-enoate?
The canonical SMILES for [1-octoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-nonadec-9-enoate is CCCCCCCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCC)COC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of [1-octoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-nonadec-9-enoate?
The InChIKey is ZGQZADHGMUWXFL-NXVVXOECSA-N. The full InChI is InChI=1S/C36H68O9/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-32(38)44-30(28-42-26-24-22-10-8-6-4-2)29-43-36-35(41)34(40)33(39)31(27-37)45-36/h15-16,30-31,33-37,39-41H,3-14,17-29H2,1-2H3/b16-15-.
What are the key properties of [1-octoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-nonadec-9-enoate?
[1-octoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-nonadec-9-enoate has a molecular weight of 644.93 g/mol, XLogP of 6.52, 30 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-octoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-nonadec-9-enoate is sourced from PubChem (CID 164500655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).