[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-2-yl] octadeca-9,12-dienoate

C27H48O7 — CID 67767713

IUPAC[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-2-yl] octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OC1(C(C)C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H48O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(29)34-27(21(2)3)26(32)25(31)24(30)22(20-28)33-27/h8-9,11-12,21-22,24-26,28,30-32H,4-7,10,13-20H2,1-3H3/t22-,24-,25+,26-,27?/m1/s1
InChIKeyXHQWMUJHIIIAEQ-PMGSSBBTSA-N
MW484.67 g/mol
LogP4.17
Rot. Bonds17

About [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-2-yl] octadeca-9,12-dienoate

[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-2-yl] octadeca-9,12-dienoate (PubChem CID 67767713) has the molecular formula C27H48O7 and a molecular weight of 484.67 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-2-yl] octadeca-9,12-dienoate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-2-yl] octadeca-9,12-dienoate
PubChem CID67767713
Molecular FormulaC27H48O7
Molecular Weight484.67 g/mol
Exact Mass484.34
IUPAC Name[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-2-yl] octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OC1(C(C)C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H48O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(29)34-27(21(2)3)26(32)25(31)24(30)22(20-28)33-27/h8-9,11-12,21-22,24-26,28,30-32H,4-7,10,13-20H2,1-3H3/t22-,24-,25+,26-,27?/m1/s1
InChIKeyXHQWMUJHIIIAEQ-PMGSSBBTSA-N
XLogP4.17
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.67
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyl-2-[(Z)-octadec-9-enoyl]oxyoxan-3-yl] (Z)-octadec-9-enoate
CID 99651746
[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 140999708
[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 23651388
[(3R,4S,5S,6R)-2-(3-deuterio-2,3-dihydroxypropanoyl)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] octadeca-9,12-dienoate
CID 141367297
[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octadeca-9,12-dienoate
CID 67315235
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (9E,12E)-octadeca-9,12-dienoate
CID 10049011
[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] decanoate
CID 66838115
[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] heptadecanoate
CID 140568587
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] dodecanoate
CID 175188531
[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (Z)-octadec-9-enoate
CID 25262459
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate
CID 74000395
methyl icosa-8,11,14-trienoate
CID 519411

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-2-yl] octadeca-9,12-dienoate?
The IUPAC name of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-2-yl] octadeca-9,12-dienoate (CID 67767713) is [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-2-yl] octadeca-9,12-dienoate.
What is the SMILES notation for [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-2-yl] octadeca-9,12-dienoate?
The canonical SMILES for [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-2-yl] octadeca-9,12-dienoate is CCCCCC=CCC=CCCCCCCCC(=O)OC1(C(C)C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-2-yl] octadeca-9,12-dienoate?
The InChIKey is XHQWMUJHIIIAEQ-PMGSSBBTSA-N. The full InChI is InChI=1S/C27H48O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(29)34-27(21(2)3)26(32)25(31)24(30)22(20-28)33-27/h8-9,11-12,21-22,24-26,28,30-32H,4-7,10,13-20H2,1-3H3/t22-,24-,25+,26-,27?/m1/s1.
What are the key properties of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-2-yl] octadeca-9,12-dienoate?
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-2-yl] octadeca-9,12-dienoate has a molecular weight of 484.67 g/mol, XLogP of 4.17, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-2-yl] octadeca-9,12-dienoate is sourced from PubChem (CID 67767713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).