(4Z,7Z,10Z)-12-[(2S,3R,5R)-5-[(E,1S,4R)-1,4-dihydroxyhex-2-enyl]-3-hydroxyoxolan-2-yl]dodeca-4,7,10-trienoic acid

C22H34O6 — CID 131841104

IUPAC(4Z,7Z,10Z)-12-[(2S,3R,5R)-5-[(E,1S,4R)-1,4-dihydroxyhex-2-enyl]-3-hydroxyoxolan-2-yl]dodeca-4,7,10-trienoic acid
SMILESCC[C@@H](O)/C=C/[C@H](O)[C@H]1C[C@@H](O)[C@H](C/C=C\C/C=C\C/C=C\CCC(=O)O)O1
InChIInChI=1S/C22H34O6/c1-2-17(23)14-15-18(24)21-16-19(25)20(28-21)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
InChIKeyWDTITJNJJBBXNE-CCDUXTSYSA-N
MW394.51 g/mol
LogP2.90
Rot. Bonds13

About (4Z,7Z,10Z)-12-[(2S,3R,5R)-5-[(E,1S,4R)-1,4-dihydroxyhex-2-enyl]-3-hydroxyoxolan-2-yl]dodeca-4,7,10-trienoic acid

(4Z,7Z,10Z)-12-[(2S,3R,5R)-5-[(E,1S,4R)-1,4-dihydroxyhex-2-enyl]-3-hydroxyoxolan-2-yl]dodeca-4,7,10-trienoic acid (PubChem CID 131841104) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is (4Z,7Z,10Z)-12-[(2S,3R,5R)-5-[(E,1S,4R)-1,4-dihydroxyhex-2-enyl]-3-hydroxyoxolan-2-yl]dodeca-4,7,10-trienoic acid.

Molecular Properties

Compound Name(4Z,7Z,10Z)-12-[(2S,3R,5R)-5-[(E,1S,4R)-1,4-dihydroxyhex-2-enyl]-3-hydroxyoxolan-2-yl]dodeca-4,7,10-trienoic acid
PubChem CID131841104
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name(4Z,7Z,10Z)-12-[(2S,3R,5R)-5-[(E,1S,4R)-1,4-dihydroxyhex-2-enyl]-3-hydroxyoxolan-2-yl]dodeca-4,7,10-trienoic acid
SMILESCC[C@@H](O)/C=C/[C@H](O)[C@H]1C[C@@H](O)[C@H](C/C=C\C/C=C\C/C=C\CCC(=O)O)O1
InChIInChI=1S/C22H34O6/c1-2-17(23)14-15-18(24)21-16-19(25)20(28-21)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
InChIKeyWDTITJNJJBBXNE-CCDUXTSYSA-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)-12-[(2S,3R,5R)-5-[(E,1S,4R)-1,4-dihydroxyhex-2-enyl]-3-hydroxyoxolan-2-yl]dodeca-4,7,10-trienoic acid with MolForge

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Related Compounds

(4Z,7Z,10Z)-12-[(2R,3R,5R)-5-[(E,1S,4S)-1,4-dihydroxyhex-2-enyl]-3-hydroxyoxolan-2-yl]dodeca-4,7,10-trienoic acid
CID 131841110
(4Z,7Z,10Z)-12-[(2S,3R,5R)-5-[(E,1S,4S)-1,4-dihydroxyhex-2-enyl]-3-hydroxyoxolan-2-yl]dodeca-4,7,10-trienoic acid
CID 131841108
(Z)-6-[(2R,3R,5R)-5-[(1S,2E,4S,6Z,9Z)-1,4-dihydroxydodeca-2,6,9-trienyl]-3-hydroxyoxolan-2-yl]hex-4-enoic acid
CID 131841238
(4Z,7S,8E,10S)-7,10-dihydroxy-10-[(2S,4S,5R)-4-hydroxy-5-[(2Z,5Z)-octa-2,5-dienyl]oxolan-2-yl]deca-4,8-dienoic acid
CID 131841285
(4Z,7Z)-9-[(2R,3R,5S)-5-[(1S,2E,4R,6Z)-1,4-dihydroxynona-2,6-dienyl]-3-hydroxyoxolan-2-yl]nona-4,7-dienoic acid
CID 131841169
(4Z,7Z)-9-[(2R,3S,5S)-5-[(1R,2E,4R,6Z)-1,4-dihydroxynona-2,6-dienyl]-3-hydroxyoxolan-2-yl]nona-4,7-dienoic acid
CID 131841177
(4Z,7Z,10R,11E,13S)-10,13-dihydroxy-13-[(2R,4R,5S)-4-hydroxy-5-[(Z)-pent-2-enyl]oxolan-2-yl]trideca-4,7,11-trienoic acid
CID 131841200
(4Z,7S,8E,10R)-7,10-dihydroxy-10-[(2S,4S,5S)-4-hydroxy-5-[(2Z,5Z)-octa-2,5-dienyl]oxolan-2-yl]deca-4,8-dienoic acid
CID 131841278
(Z)-6-[(2R,3R,5S)-5-[(1S,2E,4R,6Z,9Z)-1,4-dihydroxydodeca-2,6,9-trienyl]-3-hydroxyoxolan-2-yl]hex-4-enoic acid
CID 131841233
(4Z,7R,8E,10S)-7,10-dihydroxy-10-[(2R,4R,5R)-4-hydroxy-5-[(2Z,5Z)-octa-2,5-dienyl]oxolan-2-yl]deca-4,8-dienoic acid
CID 131841263
(4Z,7Z,10R,11E,13S)-10,13-dihydroxy-13-[(2R,4S,5S)-4-hydroxy-5-[(Z)-pent-2-enyl]oxolan-2-yl]trideca-4,7,11-trienoic acid
CID 131841204
(E,4S,7S)-4,7-dihydroxy-7-[(2R,4S,5R)-4-hydroxy-5-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxolan-2-yl]hept-5-enoic acid
CID 131841345

Frequently Asked Questions

What is the IUPAC name of (4Z,7Z,10Z)-12-[(2S,3R,5R)-5-[(E,1S,4R)-1,4-dihydroxyhex-2-enyl]-3-hydroxyoxolan-2-yl]dodeca-4,7,10-trienoic acid?
The IUPAC name of (4Z,7Z,10Z)-12-[(2S,3R,5R)-5-[(E,1S,4R)-1,4-dihydroxyhex-2-enyl]-3-hydroxyoxolan-2-yl]dodeca-4,7,10-trienoic acid (CID 131841104) is (4Z,7Z,10Z)-12-[(2S,3R,5R)-5-[(E,1S,4R)-1,4-dihydroxyhex-2-enyl]-3-hydroxyoxolan-2-yl]dodeca-4,7,10-trienoic acid.
What is the SMILES notation for (4Z,7Z,10Z)-12-[(2S,3R,5R)-5-[(E,1S,4R)-1,4-dihydroxyhex-2-enyl]-3-hydroxyoxolan-2-yl]dodeca-4,7,10-trienoic acid?
The canonical SMILES for (4Z,7Z,10Z)-12-[(2S,3R,5R)-5-[(E,1S,4R)-1,4-dihydroxyhex-2-enyl]-3-hydroxyoxolan-2-yl]dodeca-4,7,10-trienoic acid is CC[C@@H](O)/C=C/[C@H](O)[C@H]1C[C@@H](O)[C@H](C/C=C\C/C=C\C/C=C\CCC(=O)O)O1.
What is the InChIKey of (4Z,7Z,10Z)-12-[(2S,3R,5R)-5-[(E,1S,4R)-1,4-dihydroxyhex-2-enyl]-3-hydroxyoxolan-2-yl]dodeca-4,7,10-trienoic acid?
The InChIKey is WDTITJNJJBBXNE-CCDUXTSYSA-N. The full InChI is InChI=1S/C22H34O6/c1-2-17(23)14-15-18(24)21-16-19(25)20(28-21)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)-12-[(2S,3R,5R)-5-[(E,1S,4R)-1,4-dihydroxyhex-2-enyl]-3-hydroxyoxolan-2-yl]dodeca-4,7,10-trienoic acid?
(4Z,7Z,10Z)-12-[(2S,3R,5R)-5-[(E,1S,4R)-1,4-dihydroxyhex-2-enyl]-3-hydroxyoxolan-2-yl]dodeca-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)-12-[(2S,3R,5R)-5-[(E,1S,4R)-1,4-dihydroxyhex-2-enyl]-3-hydroxyoxolan-2-yl]dodeca-4,7,10-trienoic acid is sourced from PubChem (CID 131841104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).