(Z,10R)-10-hydroxy-10-[(2S,4S,5S)-4-hydroxy-5-[(E,3R)-3-hydroxyoct-1-enyl]oxolan-2-yl]dec-7-enoic acid

C22H38O6 — CID 138980905

IUPAC(Z,10R)-10-hydroxy-10-[(2S,4S,5S)-4-hydroxy-5-[(E,3R)-3-hydroxyoct-1-enyl]oxolan-2-yl]dec-7-enoic acid
SMILESCCCCC[C@@H](O)/C=C/[C@@H]1O[C@H]([C@H](O)C/C=C\CCCCCC(=O)O)C[C@@H]1O
InChIInChI=1S/C22H38O6/c1-2-3-8-11-17(23)14-15-20-19(25)16-21(28-20)18(24)12-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17-,18-,19+,20+,21+/m1/s1
InChIKeyRUBQAJUFMBPPEA-KWUJLQTHSA-N
MW398.54 g/mol
LogP3.34
Rot. Bonds15

About (Z,10R)-10-hydroxy-10-[(2S,4S,5S)-4-hydroxy-5-[(E,3R)-3-hydroxyoct-1-enyl]oxolan-2-yl]dec-7-enoic acid

(Z,10R)-10-hydroxy-10-[(2S,4S,5S)-4-hydroxy-5-[(E,3R)-3-hydroxyoct-1-enyl]oxolan-2-yl]dec-7-enoic acid (PubChem CID 138980905) has the molecular formula C22H38O6 and a molecular weight of 398.54 g/mol. Its IUPAC name is (Z,10R)-10-hydroxy-10-[(2S,4S,5S)-4-hydroxy-5-[(E,3R)-3-hydroxyoct-1-enyl]oxolan-2-yl]dec-7-enoic acid.

Molecular Properties

Compound Name(Z,10R)-10-hydroxy-10-[(2S,4S,5S)-4-hydroxy-5-[(E,3R)-3-hydroxyoct-1-enyl]oxolan-2-yl]dec-7-enoic acid
PubChem CID138980905
Molecular FormulaC22H38O6
Molecular Weight398.54 g/mol
Exact Mass398.27
IUPAC Name(Z,10R)-10-hydroxy-10-[(2S,4S,5S)-4-hydroxy-5-[(E,3R)-3-hydroxyoct-1-enyl]oxolan-2-yl]dec-7-enoic acid
SMILESCCCCC[C@@H](O)/C=C/[C@@H]1O[C@H]([C@H](O)C/C=C\CCCCCC(=O)O)C[C@@H]1O
InChIInChI=1S/C22H38O6/c1-2-3-8-11-17(23)14-15-20-19(25)16-21(28-20)18(24)12-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17-,18-,19+,20+,21+/m1/s1
InChIKeyRUBQAJUFMBPPEA-KWUJLQTHSA-N
XLogP3.34
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z,10R)-10-hydroxy-10-[(2S,4S,5S)-4-hydroxy-5-[(E,3R)-3-hydroxyoct-1-enyl]oxolan-2-yl]dec-7-enoic acid with MolForge

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Related Compounds

(Z,8R)-8-hydroxy-8-[(2R,4S,5R)-4-hydroxy-5-[(E,3R)-3-hydroxyoct-1-enyl]oxolan-2-yl]oct-5-enoic acid
CID 131840242
(Z,8R)-8-hydroxy-8-[(2S,4S,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]oxolan-2-yl]oct-5-enoic acid
CID 131840247
(E,5R)-5-hydroxy-7-[(2R,3S,5S)-3-hydroxy-5-[(Z,1R)-1-hydroxynon-3-enyl]oxolan-2-yl]hept-6-enoic acid
CID 131840086
(E,5R)-5-hydroxy-7-[(2S,3R,5S)-3-hydroxy-5-[(Z,1S)-1-hydroxynon-3-enyl]oxolan-2-yl]hept-6-enoic acid
CID 131840080
(5Z,8R,9E)-8-hydroxy-10-[(2R,3R,5R)-3-hydroxy-5-[(1S)-1-hydroxyhexyl]oxolan-2-yl]deca-5,9-dienoic acid
CID 131840271
(5S)-5-hydroxy-5-[(2S,4S,5R)-4-hydroxy-5-[(1E,3R,5Z)-3-hydroxyundeca-1,5-dienyl]oxolan-2-yl]pentanoic acid
CID 131840322
(5Z,8R,9E)-8-hydroxy-10-[(2R,3S,5R)-3-hydroxy-5-[(1R)-1-hydroxyhexyl]oxolan-2-yl]deca-5,9-dienoic acid
CID 131840275
(5Z,8S,9E)-8-hydroxy-10-[(2S,3R,5S)-3-hydroxy-5-[(1R)-1-hydroxyhexyl]oxolan-2-yl]deca-5,9-dienoic acid
CID 131840280
(E,9R)-9-hydroxy-11-[(2R,3R,5R)-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]undec-10-enoic acid
CID 131839911
(E,9S)-9-hydroxy-11-[(2S,3S,5R)-3-hydroxy-5-[(1R)-1-hydroxypropyl]oxolan-2-yl]undec-10-enoic acid
CID 131839929
(E,9R)-9-hydroxy-11-[(2S,3R,5R)-3-hydroxy-5-[(1R)-1-hydroxypropyl]oxolan-2-yl]undec-10-enoic acid
CID 131839905
(E,4S)-4-hydroxy-6-[(2R,3S,5R)-3-hydroxy-5-[(1R,3Z,6Z,9Z)-1-hydroxydodeca-3,6,9-trienyl]oxolan-2-yl]hex-5-enoic acid
CID 131841090

Frequently Asked Questions

What is the IUPAC name of (Z,10R)-10-hydroxy-10-[(2S,4S,5S)-4-hydroxy-5-[(E,3R)-3-hydroxyoct-1-enyl]oxolan-2-yl]dec-7-enoic acid?
The IUPAC name of (Z,10R)-10-hydroxy-10-[(2S,4S,5S)-4-hydroxy-5-[(E,3R)-3-hydroxyoct-1-enyl]oxolan-2-yl]dec-7-enoic acid (CID 138980905) is (Z,10R)-10-hydroxy-10-[(2S,4S,5S)-4-hydroxy-5-[(E,3R)-3-hydroxyoct-1-enyl]oxolan-2-yl]dec-7-enoic acid.
What is the SMILES notation for (Z,10R)-10-hydroxy-10-[(2S,4S,5S)-4-hydroxy-5-[(E,3R)-3-hydroxyoct-1-enyl]oxolan-2-yl]dec-7-enoic acid?
The canonical SMILES for (Z,10R)-10-hydroxy-10-[(2S,4S,5S)-4-hydroxy-5-[(E,3R)-3-hydroxyoct-1-enyl]oxolan-2-yl]dec-7-enoic acid is CCCCC[C@@H](O)/C=C/[C@@H]1O[C@H]([C@H](O)C/C=C\CCCCCC(=O)O)C[C@@H]1O.
What is the InChIKey of (Z,10R)-10-hydroxy-10-[(2S,4S,5S)-4-hydroxy-5-[(E,3R)-3-hydroxyoct-1-enyl]oxolan-2-yl]dec-7-enoic acid?
The InChIKey is RUBQAJUFMBPPEA-KWUJLQTHSA-N. The full InChI is InChI=1S/C22H38O6/c1-2-3-8-11-17(23)14-15-20-19(25)16-21(28-20)18(24)12-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17-,18-,19+,20+,21+/m1/s1.
What are the key properties of (Z,10R)-10-hydroxy-10-[(2S,4S,5S)-4-hydroxy-5-[(E,3R)-3-hydroxyoct-1-enyl]oxolan-2-yl]dec-7-enoic acid?
(Z,10R)-10-hydroxy-10-[(2S,4S,5S)-4-hydroxy-5-[(E,3R)-3-hydroxyoct-1-enyl]oxolan-2-yl]dec-7-enoic acid has a molecular weight of 398.54 g/mol, XLogP of 3.34, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,10R)-10-hydroxy-10-[(2S,4S,5S)-4-hydroxy-5-[(E,3R)-3-hydroxyoct-1-enyl]oxolan-2-yl]dec-7-enoic acid is sourced from PubChem (CID 138980905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).