[(2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate

C30H52O12 — CID 6453341

IUPAC[(2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@]1([C@@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C30H52O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(34)42-30(28(39)26(37)24(35)21(18-31)41-30)29(20-33)27(38)25(36)22(19-32)40-29/h6-7,9-10,21-22,24-28,31-33,35-39H,2-5,8,11-20H2,1H3/b7-6-,10-9-/t21-,22-,24-,25-,26+,27+,28-,29+,30+/m1/s1
InChIKeyPACMATUKLHXEAV-ZGVOVRGBSA-N
MW604.73 g/mol
LogP0.36
Rot. Bonds19

About [(2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate

[(2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 6453341) has the molecular formula C30H52O12 and a molecular weight of 604.73 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID6453341
Molecular FormulaC30H52O12
Molecular Weight604.73 g/mol
Exact Mass604.35
IUPAC Name[(2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@]1([C@@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C30H52O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(34)42-30(28(39)26(37)24(35)21(18-31)41-30)29(20-33)27(38)25(36)22(19-32)40-29/h6-7,9-10,21-22,24-28,31-33,35-39H,2-5,8,11-20H2,1H3/b7-6-,10-9-/t21-,22-,24-,25-,26+,27+,28-,29+,30+/m1/s1
InChIKeyPACMATUKLHXEAV-ZGVOVRGBSA-N
XLogP0.36
TPSA206.60 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500604.73
LogP ≤ 50.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [(2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate (CID 6453341) is [(2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@]1([C@@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is PACMATUKLHXEAV-ZGVOVRGBSA-N. The full InChI is InChI=1S/C30H52O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(34)42-30(28(39)26(37)24(35)21(18-31)41-30)29(20-33)27(38)25(36)22(19-32)40-29/h6-7,9-10,21-22,24-28,31-33,35-39H,2-5,8,11-20H2,1H3/b7-6-,10-9-/t21-,22-,24-,25-,26+,27+,28-,29+,30+/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?
[(2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 604.73 g/mol, XLogP of 0.36, 19 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 6453341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).