(2R,3S,4R,5R,6R)-6-[(Z,8R,9R)-1-carboxy-9-hydroxyheptadec-11-en-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C24H42O10 — CID 131769832

IUPAC(2R,3S,4R,5R,6R)-6-[(Z,8R,9R)-1-carboxy-9-hydroxyheptadec-11-en-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C24H42O10/c1-2-3-4-5-7-10-13-16(25)17(14-11-8-6-9-12-15-18(26)27)33-24-21(30)19(28)20(29)22(34-24)23(31)32/h7,10,16-17,19-22,24-25,28-30H,2-6,8-9,11-15H2,1H3,(H,26,27)(H,31,32)/b10-7-/t16-,17-,19-,20+,21-,22-,24-/m1/s1
InChIKeyIRADJQUIAYBZPY-WKVBQAANSA-N
MW490.59 g/mol
LogP1.97
Rot. Bonds18

About (2R,3S,4R,5R,6R)-6-[(Z,8R,9R)-1-carboxy-9-hydroxyheptadec-11-en-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2R,3S,4R,5R,6R)-6-[(Z,8R,9R)-1-carboxy-9-hydroxyheptadec-11-en-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 131769832) has the molecular formula C24H42O10 and a molecular weight of 490.59 g/mol. Its IUPAC name is (2R,3S,4R,5R,6R)-6-[(Z,8R,9R)-1-carboxy-9-hydroxyheptadec-11-en-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4R,5R,6R)-6-[(Z,8R,9R)-1-carboxy-9-hydroxyheptadec-11-en-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID131769832
Molecular FormulaC24H42O10
Molecular Weight490.59 g/mol
Exact Mass490.28
IUPAC Name(2R,3S,4R,5R,6R)-6-[(Z,8R,9R)-1-carboxy-9-hydroxyheptadec-11-en-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C24H42O10/c1-2-3-4-5-7-10-13-16(25)17(14-11-8-6-9-12-15-18(26)27)33-24-21(30)19(28)20(29)22(34-24)23(31)32/h7,10,16-17,19-22,24-25,28-30H,2-6,8-9,11-15H2,1H3,(H,26,27)(H,31,32)/b10-7-/t16-,17-,19-,20+,21-,22-,24-/m1/s1
InChIKeyIRADJQUIAYBZPY-WKVBQAANSA-N
XLogP1.97
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.59
LogP ≤ 51.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5R,6R)-6-[(Z,8R,9R)-1-carboxy-9-hydroxyheptadec-11-en-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3S,4S,5R)-6-[(6S,7E,9Z)-17-carboxyheptadeca-7,9-dien-6-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 154699867
(Z)-12,13-dihydroxyoctadec-9-enoic acid
CID 10236635
(2S,3R,4S,5R)-6-decan-4-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91508329
13-amino-12-hydroxyoctadec-9-enoic acid
CID 91250953
12-hydroxyicos-14-enoic acid
CID 169277255
12-hydroxyhenicos-14-enoic acid
CID 169277303
(7Z,10Z,16Z)-13,14-dihydroxydocosa-7,10,16-trienoic acid
CID 171042985
(Z)-12-hydroxyoctadec-9-enoic acid
CID 5282942
(Z)-7-hydroxyoctadec-9-enoic acid
CID 101326222
CID 131874957
CID 131874957
(Z,12R)-12-hydroxyoctadec-9-enoic acid;silver
CID 174840171
13-hydroxy-12-nitrooctadec-9-enoic acid
CID 86094608

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6R)-6-[(Z,8R,9R)-1-carboxy-9-hydroxyheptadec-11-en-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2R,3S,4R,5R,6R)-6-[(Z,8R,9R)-1-carboxy-9-hydroxyheptadec-11-en-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 131769832) is (2R,3S,4R,5R,6R)-6-[(Z,8R,9R)-1-carboxy-9-hydroxyheptadec-11-en-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,3S,4R,5R,6R)-6-[(Z,8R,9R)-1-carboxy-9-hydroxyheptadec-11-en-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,3S,4R,5R,6R)-6-[(Z,8R,9R)-1-carboxy-9-hydroxyheptadec-11-en-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CCCCC/C=C\C[C@@H](O)[C@@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R,6R)-6-[(Z,8R,9R)-1-carboxy-9-hydroxyheptadec-11-en-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is IRADJQUIAYBZPY-WKVBQAANSA-N. The full InChI is InChI=1S/C24H42O10/c1-2-3-4-5-7-10-13-16(25)17(14-11-8-6-9-12-15-18(26)27)33-24-21(30)19(28)20(29)22(34-24)23(31)32/h7,10,16-17,19-22,24-25,28-30H,2-6,8-9,11-15H2,1H3,(H,26,27)(H,31,32)/b10-7-/t16-,17-,19-,20+,21-,22-,24-/m1/s1.
What are the key properties of (2R,3S,4R,5R,6R)-6-[(Z,8R,9R)-1-carboxy-9-hydroxyheptadec-11-en-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2R,3S,4R,5R,6R)-6-[(Z,8R,9R)-1-carboxy-9-hydroxyheptadec-11-en-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 490.59 g/mol, XLogP of 1.97, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6R)-6-[(Z,8R,9R)-1-carboxy-9-hydroxyheptadec-11-en-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 131769832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).