[2-hexadecanoyloxy-3-[3,4,5-triacetyloxy-6-(formyloxymethyl)oxan-2-yl]oxypropyl] octadeca-9,12-dienoate

C50H84O14 — CID 163030555

IUPAC[2-hexadecanoyloxy-3-[3,4,5-triacetyloxy-6-(formyloxymethyl)oxan-2-yl]oxypropyl] octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OCC(COC1OC(COC=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C50H84O14/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-45(55)58-36-43(63-46(56)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2)37-59-50-49(62-42(5)54)48(61-41(4)53)47(60-40(3)52)44(64-50)38-57-39-51/h14,16,20-21,39,43-44,47-50H,6-13,15,17-19,22-38H2,1-5H3
InChIKeyPYQVOQHHJDRUQX-UHFFFAOYSA-N
MW909.21 g/mol
LogP10.45
Rot. Bonds40

About [2-hexadecanoyloxy-3-[3,4,5-triacetyloxy-6-(formyloxymethyl)oxan-2-yl]oxypropyl] octadeca-9,12-dienoate

[2-hexadecanoyloxy-3-[3,4,5-triacetyloxy-6-(formyloxymethyl)oxan-2-yl]oxypropyl] octadeca-9,12-dienoate (PubChem CID 163030555) has the molecular formula C50H84O14 and a molecular weight of 909.21 g/mol. Its IUPAC name is [2-hexadecanoyloxy-3-[3,4,5-triacetyloxy-6-(formyloxymethyl)oxan-2-yl]oxypropyl] octadeca-9,12-dienoate.

Molecular Properties

Compound Name[2-hexadecanoyloxy-3-[3,4,5-triacetyloxy-6-(formyloxymethyl)oxan-2-yl]oxypropyl] octadeca-9,12-dienoate
PubChem CID163030555
Molecular FormulaC50H84O14
Molecular Weight909.21 g/mol
Exact Mass908.59
IUPAC Name[2-hexadecanoyloxy-3-[3,4,5-triacetyloxy-6-(formyloxymethyl)oxan-2-yl]oxypropyl] octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OCC(COC1OC(COC=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C50H84O14/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-45(55)58-36-43(63-46(56)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2)37-59-50-49(62-42(5)54)48(61-41(4)53)47(60-40(3)52)44(64-50)38-57-39-51/h14,16,20-21,39,43-44,47-50H,6-13,15,17-19,22-38H2,1-5H3
InChIKeyPYQVOQHHJDRUQX-UHFFFAOYSA-N
XLogP10.45
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds40
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.21
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-(formyloxymethyl)oxan-2-yl]oxypropyl] octadeca-9,12-dienoate with MolForge

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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-(formyloxymethyl)oxan-2-yl]oxypropyl] octadeca-9,12-dienoate?
The IUPAC name of [2-hexadecanoyloxy-3-[3,4,5-triacetyloxy-6-(formyloxymethyl)oxan-2-yl]oxypropyl] octadeca-9,12-dienoate (CID 163030555) is [2-hexadecanoyloxy-3-[3,4,5-triacetyloxy-6-(formyloxymethyl)oxan-2-yl]oxypropyl] octadeca-9,12-dienoate.
What is the SMILES notation for [2-hexadecanoyloxy-3-[3,4,5-triacetyloxy-6-(formyloxymethyl)oxan-2-yl]oxypropyl] octadeca-9,12-dienoate?
The canonical SMILES for [2-hexadecanoyloxy-3-[3,4,5-triacetyloxy-6-(formyloxymethyl)oxan-2-yl]oxypropyl] octadeca-9,12-dienoate is CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC1OC(COC=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-(formyloxymethyl)oxan-2-yl]oxypropyl] octadeca-9,12-dienoate?
The InChIKey is PYQVOQHHJDRUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H84O14/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-45(55)58-36-43(63-46(56)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2)37-59-50-49(62-42(5)54)48(61-41(4)53)47(60-40(3)52)44(64-50)38-57-39-51/h14,16,20-21,39,43-44,47-50H,6-13,15,17-19,22-38H2,1-5H3.
What are the key properties of [2-hexadecanoyloxy-3-[3,4,5-triacetyloxy-6-(formyloxymethyl)oxan-2-yl]oxypropyl] octadeca-9,12-dienoate?
[2-hexadecanoyloxy-3-[3,4,5-triacetyloxy-6-(formyloxymethyl)oxan-2-yl]oxypropyl] octadeca-9,12-dienoate has a molecular weight of 909.21 g/mol, XLogP of 10.45, 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-(formyloxymethyl)oxan-2-yl]oxypropyl] octadeca-9,12-dienoate is sourced from PubChem (CID 163030555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).