(9Z,12Z)-18-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dienoic acid

C24H42O8 — CID 162817558

IUPAC(9Z,12Z)-18-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dienoic acid
SMILESO=C(O)CCCCCCC/C=C\C/C=C\CCCCCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H42O8/c25-18-19-21(28)22(29)23(30)24(32-19)31-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-20(26)27/h1-2,5,7,19,21-25,28-30H,3-4,6,8-18H2,(H,26,27)/b2-1-,7-5-/t19-,21-,22+,23-,24?/m1/s1
InChIKeyNXAZUISXFULFFN-RZTVOSEPSA-N
MW458.59 g/mol
LogP2.68
Rot. Bonds18

About (9Z,12Z)-18-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dienoic acid

(9Z,12Z)-18-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dienoic acid (PubChem CID 162817558) has the molecular formula C24H42O8 and a molecular weight of 458.59 g/mol. Its IUPAC name is (9Z,12Z)-18-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dienoic acid.

Molecular Properties

Compound Name(9Z,12Z)-18-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dienoic acid
PubChem CID162817558
Molecular FormulaC24H42O8
Molecular Weight458.59 g/mol
Exact Mass458.29
IUPAC Name(9Z,12Z)-18-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dienoic acid
SMILESO=C(O)CCCCCCC/C=C\C/C=C\CCCCCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H42O8/c25-18-19-21(28)22(29)23(30)24(32-19)31-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-20(26)27/h1-2,5,7,19,21-25,28-30H,3-4,6,8-18H2,(H,26,27)/b2-1-,7-5-/t19-,21-,22+,23-,24?/m1/s1
InChIKeyNXAZUISXFULFFN-RZTVOSEPSA-N
XLogP2.68
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 52.68
H-Bond Donors ≤ 55
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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Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-18-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dienoic acid?
The IUPAC name of (9Z,12Z)-18-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dienoic acid (CID 162817558) is (9Z,12Z)-18-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dienoic acid.
What is the SMILES notation for (9Z,12Z)-18-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dienoic acid?
The canonical SMILES for (9Z,12Z)-18-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dienoic acid is O=C(O)CCCCCCC/C=C\C/C=C\CCCCCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (9Z,12Z)-18-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dienoic acid?
The InChIKey is NXAZUISXFULFFN-RZTVOSEPSA-N. The full InChI is InChI=1S/C24H42O8/c25-18-19-21(28)22(29)23(30)24(32-19)31-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-20(26)27/h1-2,5,7,19,21-25,28-30H,3-4,6,8-18H2,(H,26,27)/b2-1-,7-5-/t19-,21-,22+,23-,24?/m1/s1.
What are the key properties of (9Z,12Z)-18-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dienoic acid?
(9Z,12Z)-18-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dienoic acid has a molecular weight of 458.59 g/mol, XLogP of 2.68, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-18-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dienoic acid is sourced from PubChem (CID 162817558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).