[2-hexadecanoyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] octadec-9-enoate

C51H88O14 — CID 162871951

IUPAC[2-hexadecanoyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(COC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C51H88O14/c1-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-46(56)59-37-44(64-47(57)36-34-32-30-28-26-23-20-18-16-14-12-10-8-2)38-60-51-50(63-43(6)55)49(62-42(5)54)48(61-41(4)53)45(65-51)39-58-40(3)52/h21-22,44-45,48-51H,7-20,23-39H2,1-6H3
InChIKeyMEQMBCJTAXKGRD-UHFFFAOYSA-N
MW925.25 g/mol
LogP11.06
Rot. Bonds40

About [2-hexadecanoyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] octadec-9-enoate

[2-hexadecanoyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] octadec-9-enoate (PubChem CID 162871951) has the molecular formula C51H88O14 and a molecular weight of 925.25 g/mol. Its IUPAC name is [2-hexadecanoyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] octadec-9-enoate.

Molecular Properties

Compound Name[2-hexadecanoyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] octadec-9-enoate
PubChem CID162871951
Molecular FormulaC51H88O14
Molecular Weight925.25 g/mol
Exact Mass924.62
IUPAC Name[2-hexadecanoyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(COC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C51H88O14/c1-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-46(56)59-37-44(64-47(57)36-34-32-30-28-26-23-20-18-16-14-12-10-8-2)38-60-51-50(63-43(6)55)49(62-42(5)54)48(61-41(4)53)45(65-51)39-58-40(3)52/h21-22,44-45,48-51H,7-20,23-39H2,1-6H3
InChIKeyMEQMBCJTAXKGRD-UHFFFAOYSA-N
XLogP11.06
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds40
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.25
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [2-hexadecanoyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] octadec-9-enoate with MolForge

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Launch Full Analysis

Related Compounds

1-18:3-2-16:0-Monogalactosyldiacylglycerol
CID 6475758
(2S)-1,2-Di-O-((9Z,12Z,15Z)-Octadeca-9,12,15-Trienoyl)-3-O-Beta-D-Galactopyranosyl Glycerol
CID 21582567
(2S)-1-Linoleoyl-2-Palmitoyl-3-O-Beta-D-Galactopyranosylglycerol
CID 44593355
1-18:2-2-18:2-Monogalactosyldiacylglycerol
CID 90657255
Sucrose Oleate
CID 6438037
1-(9Z,12Z,15Z)-octadecatrienoyl-2-(7Z,10Z,13Z)-hexadecatrienoyl-3-(beta-D-galactosyl)-sn-glycerol
CID 90659307
(2S)-1-O-(7Z,10Z)-hexadecadienoyl-2-O-linoleoyl-3-O-beta-D-galactopyranosyl-sn-glycerol
CID 86290020
(2S)-1,2-Di-O-Linolenoyl-3-O-Alpha-Galactopyranosyl-(1->6)-O-Beta-Galactopyranosyl Glycerol
CID 57400365
Raffinose Oleate
CID 86741041
2-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[2-[(Z)-octadec-9-enoyl]oxyethoxy]hexoxy]ethyl (Z)-octadec-9-enoate
CID 53354641
1-(9Z-octadecenoyl)-2-hexadecanoyl-3-beta-D-galactosyl-sn-glycerol
CID 44593354
1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol
CID 5282287

Frequently Asked Questions

What is the IUPAC name of [2-hexadecanoyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] octadec-9-enoate?
The IUPAC name of [2-hexadecanoyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] octadec-9-enoate (CID 162871951) is [2-hexadecanoyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] octadec-9-enoate.
What is the SMILES notation for [2-hexadecanoyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] octadec-9-enoate?
The canonical SMILES for [2-hexadecanoyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OCC(COC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [2-hexadecanoyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] octadec-9-enoate?
The InChIKey is MEQMBCJTAXKGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H88O14/c1-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-46(56)59-37-44(64-47(57)36-34-32-30-28-26-23-20-18-16-14-12-10-8-2)38-60-51-50(63-43(6)55)49(62-42(5)54)48(61-41(4)53)45(65-51)39-58-40(3)52/h21-22,44-45,48-51H,7-20,23-39H2,1-6H3.
What are the key properties of [2-hexadecanoyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] octadec-9-enoate?
[2-hexadecanoyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] octadec-9-enoate has a molecular weight of 925.25 g/mol, XLogP of 11.06, 40 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hexadecanoyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] octadec-9-enoate is sourced from PubChem (CID 162871951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).