[1-[(Z)-octacos-17-enoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] octanoate

C45H86O9 — CID 164501076

IUPAC[1-[(Z)-octacos-17-enoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] octanoate
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCC
InChIInChI=1S/C45H86O9/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-51-37-39(53-41(47)34-32-30-8-6-4-2)38-52-45-44(50)43(49)42(48)40(36-46)54-45/h15-16,39-40,42-46,48-50H,3-14,17-38H2,1-2H3/b16-15-
InChIKeyZHNKYIRPGIHKGZ-NXVVXOECSA-N
MW771.17 g/mol
LogP10.03
Rot. Bonds39

About [1-[(Z)-octacos-17-enoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] octanoate

[1-[(Z)-octacos-17-enoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] octanoate (PubChem CID 164501076) has the molecular formula C45H86O9 and a molecular weight of 771.17 g/mol. Its IUPAC name is [1-[(Z)-octacos-17-enoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] octanoate.

Molecular Properties

Compound Name[1-[(Z)-octacos-17-enoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] octanoate
PubChem CID164501076
Molecular FormulaC45H86O9
Molecular Weight771.17 g/mol
Exact Mass770.63
IUPAC Name[1-[(Z)-octacos-17-enoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] octanoate
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCC
InChIInChI=1S/C45H86O9/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-51-37-39(53-41(47)34-32-30-8-6-4-2)38-52-45-44(50)43(49)42(48)40(36-46)54-45/h15-16,39-40,42-46,48-50H,3-14,17-38H2,1-2H3/b16-15-
InChIKeyZHNKYIRPGIHKGZ-NXVVXOECSA-N
XLogP10.03
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds39
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.17
LogP ≤ 510.03
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'}

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Related Compounds

[1-octoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-nonadec-9-enoate
CID 164500655
[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-[(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-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-[(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-[(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-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-[(Z)-octacos-17-enoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] octanoate?
The IUPAC name of [1-[(Z)-octacos-17-enoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] octanoate (CID 164501076) is [1-[(Z)-octacos-17-enoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] octanoate.
What is the SMILES notation for [1-[(Z)-octacos-17-enoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] octanoate?
The canonical SMILES for [1-[(Z)-octacos-17-enoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] octanoate is CCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCC.
What is the InChIKey of [1-[(Z)-octacos-17-enoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] octanoate?
The InChIKey is ZHNKYIRPGIHKGZ-NXVVXOECSA-N. The full InChI is InChI=1S/C45H86O9/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-51-37-39(53-41(47)34-32-30-8-6-4-2)38-52-45-44(50)43(49)42(48)40(36-46)54-45/h15-16,39-40,42-46,48-50H,3-14,17-38H2,1-2H3/b16-15-.
What are the key properties of [1-[(Z)-octacos-17-enoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] octanoate?
[1-[(Z)-octacos-17-enoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] octanoate has a molecular weight of 771.17 g/mol, XLogP of 10.03, 39 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(Z)-octacos-17-enoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] octanoate is sourced from PubChem (CID 164501076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).