(4Z,7Z,10Z,13R)-13-hydroxy-13-[(2R,4R,5S)-4-hydroxy-5-[(E,3R)-3-hydroxypent-1-enyl]oxolan-2-yl]trideca-4,7,10-trienoic acid

C22H34O6 — CID 131840873

IUPAC(4Z,7Z,10Z,13R)-13-hydroxy-13-[(2R,4R,5S)-4-hydroxy-5-[(E,3R)-3-hydroxypent-1-enyl]oxolan-2-yl]trideca-4,7,10-trienoic acid
SMILESCC[C@@H](O)/C=C/[C@@H]1O[C@@H]([C@H](O)C/C=C\C/C=C\C/C=C\CCC(=O)O)C[C@H]1O
InChIInChI=1S/C22H34O6/c1-2-17(23)14-15-20-19(25)16-21(28-20)18(24)12-10-8-6-4-3-5-7-9-11-13-22(26)27/h3-4,7-10,14-15,17-21,23-25H,2,5-6,11-13,16H2,1H3,(H,26,27)/b4-3-,9-7-,10-8-,15-14+/t17-,18-,19-,20+,21-/m1/s1
InChIKeyFZIHUMXJLKHMGU-CKNDACAVSA-N
MW394.51 g/mol
LogP2.90
Rot. Bonds13

About (4Z,7Z,10Z,13R)-13-hydroxy-13-[(2R,4R,5S)-4-hydroxy-5-[(E,3R)-3-hydroxypent-1-enyl]oxolan-2-yl]trideca-4,7,10-trienoic acid

(4Z,7Z,10Z,13R)-13-hydroxy-13-[(2R,4R,5S)-4-hydroxy-5-[(E,3R)-3-hydroxypent-1-enyl]oxolan-2-yl]trideca-4,7,10-trienoic acid (PubChem CID 131840873) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is (4Z,7Z,10Z,13R)-13-hydroxy-13-[(2R,4R,5S)-4-hydroxy-5-[(E,3R)-3-hydroxypent-1-enyl]oxolan-2-yl]trideca-4,7,10-trienoic acid.

Molecular Properties

Compound Name(4Z,7Z,10Z,13R)-13-hydroxy-13-[(2R,4R,5S)-4-hydroxy-5-[(E,3R)-3-hydroxypent-1-enyl]oxolan-2-yl]trideca-4,7,10-trienoic acid
PubChem CID131840873
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name(4Z,7Z,10Z,13R)-13-hydroxy-13-[(2R,4R,5S)-4-hydroxy-5-[(E,3R)-3-hydroxypent-1-enyl]oxolan-2-yl]trideca-4,7,10-trienoic acid
SMILESCC[C@@H](O)/C=C/[C@@H]1O[C@@H]([C@H](O)C/C=C\C/C=C\C/C=C\CCC(=O)O)C[C@H]1O
InChIInChI=1S/C22H34O6/c1-2-17(23)14-15-20-19(25)16-21(28-20)18(24)12-10-8-6-4-3-5-7-9-11-13-22(26)27/h3-4,7-10,14-15,17-21,23-25H,2,5-6,11-13,16H2,1H3,(H,26,27)/b4-3-,9-7-,10-8-,15-14+/t17-,18-,19-,20+,21-/m1/s1
InChIKeyFZIHUMXJLKHMGU-CKNDACAVSA-N
XLogP2.90
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4Z,7Z,10Z,13R)-13-hydroxy-13-[(2R,4R,5S)-4-hydroxy-5-[(E,3R)-3-hydroxypent-1-enyl]oxolan-2-yl]trideca-4,7,10-trienoic acid with MolForge

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Related Compounds

(4Z,7Z,10Z,13R)-13-hydroxy-13-[(2R,4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxypent-1-enyl]oxolan-2-yl]trideca-4,7,10-trienoic acid
CID 131840876
(4Z,7Z,10Z,13S)-13-hydroxy-13-[(2R,4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxypent-1-enyl]oxolan-2-yl]trideca-4,7,10-trienoic acid
CID 131840893
(4Z,7Z,10Z,13R,14E)-13-hydroxy-15-[(2S,3R,5R)-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]pentadeca-4,7,10,14-tetraenoic acid
CID 131840845
(4Z,7Z,10Z,13S,14E)-13-hydroxy-15-[(2S,3S,5R)-3-hydroxy-5-[(1R)-1-hydroxypropyl]oxolan-2-yl]pentadeca-4,7,10,14-tetraenoic acid
CID 131840865
(4Z,7Z,10S)-10-hydroxy-10-[(2R,4S,5R)-4-hydroxy-5-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]oxolan-2-yl]deca-4,7-dienoic acid
CID 131840932
(4Z,7Z,10R)-10-hydroxy-10-[(2R,4S,5S)-4-hydroxy-5-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]oxolan-2-yl]deca-4,7-dienoic acid
CID 131840917
(4Z,7Z,10R,11E)-10-hydroxy-12-[(2S,3R,5R)-3-hydroxy-5-[(Z,1R)-1-hydroxyhex-3-enyl]oxolan-2-yl]dodeca-4,7,11-trienoic acid
CID 131840937
(4Z,7Z,10R)-10-hydroxy-10-[(2R,4S,5R)-4-hydroxy-5-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]oxolan-2-yl]deca-4,7-dienoic acid
CID 131840916
(4Z,7Z,10R,11E)-10-hydroxy-12-[(2S,3S,5S)-3-hydroxy-5-[(Z,1S)-1-hydroxyhex-3-enyl]oxolan-2-yl]dodeca-4,7,11-trienoic acid
CID 131840948
(4Z,7S,8E)-7-hydroxy-9-[(2R,3R,5S)-3-hydroxy-5-[(1S,3Z,6Z)-1-hydroxynona-3,6-dienyl]oxolan-2-yl]nona-4,8-dienoic acid
CID 131841021
(4Z,7Z,10S,11E)-10-hydroxy-12-[(2S,3R,5R)-3-hydroxy-5-[(Z,1R)-1-hydroxyhex-3-enyl]oxolan-2-yl]dodeca-4,7,11-trienoic acid
CID 131840953
(4Z,7Z,10R)-10-hydroxy-10-[(2R,4S,5R)-4-hydroxy-5-[(1E,3R,5Z)-3-hydroxyocta-1,5-dienyl]oxolan-2-yl]deca-4,7-dienoic acid
CID 131840912

Frequently Asked Questions

What is the IUPAC name of (4Z,7Z,10Z,13R)-13-hydroxy-13-[(2R,4R,5S)-4-hydroxy-5-[(E,3R)-3-hydroxypent-1-enyl]oxolan-2-yl]trideca-4,7,10-trienoic acid?
The IUPAC name of (4Z,7Z,10Z,13R)-13-hydroxy-13-[(2R,4R,5S)-4-hydroxy-5-[(E,3R)-3-hydroxypent-1-enyl]oxolan-2-yl]trideca-4,7,10-trienoic acid (CID 131840873) is (4Z,7Z,10Z,13R)-13-hydroxy-13-[(2R,4R,5S)-4-hydroxy-5-[(E,3R)-3-hydroxypent-1-enyl]oxolan-2-yl]trideca-4,7,10-trienoic acid.
What is the SMILES notation for (4Z,7Z,10Z,13R)-13-hydroxy-13-[(2R,4R,5S)-4-hydroxy-5-[(E,3R)-3-hydroxypent-1-enyl]oxolan-2-yl]trideca-4,7,10-trienoic acid?
The canonical SMILES for (4Z,7Z,10Z,13R)-13-hydroxy-13-[(2R,4R,5S)-4-hydroxy-5-[(E,3R)-3-hydroxypent-1-enyl]oxolan-2-yl]trideca-4,7,10-trienoic acid is CC[C@@H](O)/C=C/[C@@H]1O[C@@H]([C@H](O)C/C=C\C/C=C\C/C=C\CCC(=O)O)C[C@H]1O.
What is the InChIKey of (4Z,7Z,10Z,13R)-13-hydroxy-13-[(2R,4R,5S)-4-hydroxy-5-[(E,3R)-3-hydroxypent-1-enyl]oxolan-2-yl]trideca-4,7,10-trienoic acid?
The InChIKey is FZIHUMXJLKHMGU-CKNDACAVSA-N. The full InChI is InChI=1S/C22H34O6/c1-2-17(23)14-15-20-19(25)16-21(28-20)18(24)12-10-8-6-4-3-5-7-9-11-13-22(26)27/h3-4,7-10,14-15,17-21,23-25H,2,5-6,11-13,16H2,1H3,(H,26,27)/b4-3-,9-7-,10-8-,15-14+/t17-,18-,19-,20+,21-/m1/s1.
What are the key properties of (4Z,7Z,10Z,13R)-13-hydroxy-13-[(2R,4R,5S)-4-hydroxy-5-[(E,3R)-3-hydroxypent-1-enyl]oxolan-2-yl]trideca-4,7,10-trienoic acid?
(4Z,7Z,10Z,13R)-13-hydroxy-13-[(2R,4R,5S)-4-hydroxy-5-[(E,3R)-3-hydroxypent-1-enyl]oxolan-2-yl]trideca-4,7,10-trienoic acid has a molecular weight of 394.51 g/mol, XLogP of 2.90, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,7Z,10Z,13R)-13-hydroxy-13-[(2R,4R,5S)-4-hydroxy-5-[(E,3R)-3-hydroxypent-1-enyl]oxolan-2-yl]trideca-4,7,10-trienoic acid is sourced from PubChem (CID 131840873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).