(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoyl]oxyoxane-2-carboxylic acid

C24H40O9 — CID 154699905

IUPAC(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoyl]oxyoxane-2-carboxylic acid
SMILESCCCCC[C@H](O)/C=C/C=C\CCCCCCCC(=O)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H40O9/c1-2-3-11-14-17(25)15-12-9-7-5-4-6-8-10-13-16-18(26)32-24-21(29)19(27)20(28)22(33-24)23(30)31/h7,9,12,15,17,19-22,24-25,27-29H,2-6,8,10-11,13-14,16H2,1H3,(H,30,31)/b9-7-,15-12+/t17-,19-,20-,21+,22-,24?/m0/s1
InChIKeyQPDWXTKZYWVOOP-SGLWAERKSA-N
MW472.58 g/mol
LogP2.21
Rot. Bonds16

About (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoyl]oxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoyl]oxyoxane-2-carboxylic acid (PubChem CID 154699905) has the molecular formula C24H40O9 and a molecular weight of 472.58 g/mol. Its IUPAC name is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoyl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoyl]oxyoxane-2-carboxylic acid
PubChem CID154699905
Molecular FormulaC24H40O9
Molecular Weight472.58 g/mol
Exact Mass472.27
IUPAC Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoyl]oxyoxane-2-carboxylic acid
SMILESCCCCC[C@H](O)/C=C/C=C\CCCCCCCC(=O)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H40O9/c1-2-3-11-14-17(25)15-12-9-7-5-4-6-8-10-13-16-18(26)32-24-21(29)19(27)20(28)22(33-24)23(30)31/h7,9,12,15,17,19-22,24-25,27-29H,2-6,8,10-11,13-14,16H2,1H3,(H,30,31)/b9-7-,15-12+/t17-,19-,20-,21+,22-,24?/m0/s1
InChIKeyQPDWXTKZYWVOOP-SGLWAERKSA-N
XLogP2.21
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 52.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoyl]oxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoyl]oxyoxane-2-carboxylic acid (CID 154699905) is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoyl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoyl]oxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoyl]oxyoxane-2-carboxylic acid is CCCCC[C@H](O)/C=C/C=C\CCCCCCCC(=O)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoyl]oxyoxane-2-carboxylic acid?
The InChIKey is QPDWXTKZYWVOOP-SGLWAERKSA-N. The full InChI is InChI=1S/C24H40O9/c1-2-3-11-14-17(25)15-12-9-7-5-4-6-8-10-13-16-18(26)32-24-21(29)19(27)20(28)22(33-24)23(30)31/h7,9,12,15,17,19-22,24-25,27-29H,2-6,8,10-11,13-14,16H2,1H3,(H,30,31)/b9-7-,15-12+/t17-,19-,20-,21+,22-,24?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoyl]oxyoxane-2-carboxylic acid?
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoyl]oxyoxane-2-carboxylic acid has a molecular weight of 472.58 g/mol, XLogP of 2.21, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoyl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 154699905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).