[(2S)-2-[(7Z,10Z)-hexadeca-7,10-dienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate

C43H76O10 — CID 90657511

IUPAC[(2S)-2-[(7Z,10Z)-hexadeca-7,10-dienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate
SMILESCCCCC/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C43H76O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h12,14,17-19,22,36-37,40-44,47-49H,3-11,13,15-16,20-21,23-35H2,1-2H3/b14-12-,18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1
InChIKeySFKZPPODZMCLPE-NHGAJDLWSA-N
MW753.07 g/mol
LogP8.33
Rot. Bonds34

About [(2S)-2-[(7Z,10Z)-hexadeca-7,10-dienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate

[(2S)-2-[(7Z,10Z)-hexadeca-7,10-dienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate (PubChem CID 90657511) has the molecular formula C43H76O10 and a molecular weight of 753.07 g/mol. Its IUPAC name is [(2S)-2-[(7Z,10Z)-hexadeca-7,10-dienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(2S)-2-[(7Z,10Z)-hexadeca-7,10-dienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate
PubChem CID90657511
Molecular FormulaC43H76O10
Molecular Weight753.07 g/mol
Exact Mass752.54
IUPAC Name[(2S)-2-[(7Z,10Z)-hexadeca-7,10-dienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate
SMILESCCCCC/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C43H76O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h12,14,17-19,22,36-37,40-44,47-49H,3-11,13,15-16,20-21,23-35H2,1-2H3/b14-12-,18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1
InChIKeySFKZPPODZMCLPE-NHGAJDLWSA-N
XLogP8.33
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds34
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.07
LogP ≤ 58.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2S)-2-[(7Z,10Z)-hexadeca-7,10-dienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(7Z,10Z)-hexadeca-7,10-dienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate?
The IUPAC name of [(2S)-2-[(7Z,10Z)-hexadeca-7,10-dienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate (CID 90657511) is [(2S)-2-[(7Z,10Z)-hexadeca-7,10-dienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [(2S)-2-[(7Z,10Z)-hexadeca-7,10-dienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate?
The canonical SMILES for [(2S)-2-[(7Z,10Z)-hexadeca-7,10-dienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate is CCCCC/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S)-2-[(7Z,10Z)-hexadeca-7,10-dienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate?
The InChIKey is SFKZPPODZMCLPE-NHGAJDLWSA-N. The full InChI is InChI=1S/C43H76O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h12,14,17-19,22,36-37,40-44,47-49H,3-11,13,15-16,20-21,23-35H2,1-2H3/b14-12-,18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1.
What are the key properties of [(2S)-2-[(7Z,10Z)-hexadeca-7,10-dienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate?
[(2S)-2-[(7Z,10Z)-hexadeca-7,10-dienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate has a molecular weight of 753.07 g/mol, XLogP of 8.33, 34 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(7Z,10Z)-hexadeca-7,10-dienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 90657511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).