(Z)-7-[(2R,3S,5S)-5-[(E,1R,4R)-1,4-dihydroxynon-2-enyl]-3-hydroxyoxolan-2-yl]hept-5-enoic acid

C20H34O6 — CID 131840125

IUPAC(Z)-7-[(2R,3S,5S)-5-[(E,1R,4R)-1,4-dihydroxynon-2-enyl]-3-hydroxyoxolan-2-yl]hept-5-enoic acid
SMILESCCCCC[C@@H](O)/C=C/[C@@H](O)[C@@H]1C[C@H](O)[C@@H](C/C=C\CCCC(=O)O)O1
InChIInChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-16(22)19-14-17(23)18(26-19)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18-,19+/m1/s1
InChIKeyIFTZQQRTNSLHOX-VCKDCIDJSA-N
MW370.49 g/mol
LogP2.56
Rot. Bonds13

About (Z)-7-[(2R,3S,5S)-5-[(E,1R,4R)-1,4-dihydroxynon-2-enyl]-3-hydroxyoxolan-2-yl]hept-5-enoic acid

(Z)-7-[(2R,3S,5S)-5-[(E,1R,4R)-1,4-dihydroxynon-2-enyl]-3-hydroxyoxolan-2-yl]hept-5-enoic acid (PubChem CID 131840125) has the molecular formula C20H34O6 and a molecular weight of 370.49 g/mol. Its IUPAC name is (Z)-7-[(2R,3S,5S)-5-[(E,1R,4R)-1,4-dihydroxynon-2-enyl]-3-hydroxyoxolan-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(2R,3S,5S)-5-[(E,1R,4R)-1,4-dihydroxynon-2-enyl]-3-hydroxyoxolan-2-yl]hept-5-enoic acid
PubChem CID131840125
Molecular FormulaC20H34O6
Molecular Weight370.49 g/mol
Exact Mass370.24
IUPAC Name(Z)-7-[(2R,3S,5S)-5-[(E,1R,4R)-1,4-dihydroxynon-2-enyl]-3-hydroxyoxolan-2-yl]hept-5-enoic acid
SMILESCCCCC[C@@H](O)/C=C/[C@@H](O)[C@@H]1C[C@H](O)[C@@H](C/C=C\CCCC(=O)O)O1
InChIInChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-16(22)19-14-17(23)18(26-19)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18-,19+/m1/s1
InChIKeyIFTZQQRTNSLHOX-VCKDCIDJSA-N
XLogP2.56
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 52.56
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'}

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Related Compounds

(Z)-7-[(2R,3S,5S)-5-[(E,1S,4R)-1,4-dihydroxynon-2-enyl]-3-hydroxyoxolan-2-yl]hept-5-enoic acid
CID 131840132
(E,5R,8R)-5,8-dihydroxy-8-[(2S,4S,5S)-4-hydroxy-5-[(Z)-oct-2-enyl]oxolan-2-yl]oct-6-enoic acid
CID 131840209
(5Z,8R,9Z,11S)-8,11-dihydroxy-11-[(2S,4R,5R)-4-hydroxy-5-pentyloxolan-2-yl]undeca-5,9-dienoic acid
CID 131840148
(5Z,8R,9Z,11S)-8,11-dihydroxy-11-[(2R,4S,5R)-4-hydroxy-5-pentyloxolan-2-yl]undeca-5,9-dienoic acid
CID 131840150
(E,9S,12S)-12-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-9,12-dihydroxydodec-10-enoic acid
CID 131839896
(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
(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,4R)-1,4-dihydroxyhex-2-enyl]-3-hydroxyoxolan-2-yl]dodeca-4,7,10-trienoic acid
CID 131841104
(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
(E,4S,7S)-4,7-dihydroxy-7-[(2S,4R,5R)-4-hydroxy-5-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxolan-2-yl]hept-5-enoic acid
CID 131841344
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(2R,3S,5S)-5-[(E,1R,4R)-1,4-dihydroxynon-2-enyl]-3-hydroxyoxolan-2-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(2R,3S,5S)-5-[(E,1R,4R)-1,4-dihydroxynon-2-enyl]-3-hydroxyoxolan-2-yl]hept-5-enoic acid (CID 131840125) is (Z)-7-[(2R,3S,5S)-5-[(E,1R,4R)-1,4-dihydroxynon-2-enyl]-3-hydroxyoxolan-2-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(2R,3S,5S)-5-[(E,1R,4R)-1,4-dihydroxynon-2-enyl]-3-hydroxyoxolan-2-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(2R,3S,5S)-5-[(E,1R,4R)-1,4-dihydroxynon-2-enyl]-3-hydroxyoxolan-2-yl]hept-5-enoic acid is CCCCC[C@@H](O)/C=C/[C@@H](O)[C@@H]1C[C@H](O)[C@@H](C/C=C\CCCC(=O)O)O1.
What is the InChIKey of (Z)-7-[(2R,3S,5S)-5-[(E,1R,4R)-1,4-dihydroxynon-2-enyl]-3-hydroxyoxolan-2-yl]hept-5-enoic acid?
The InChIKey is IFTZQQRTNSLHOX-VCKDCIDJSA-N. The full InChI is InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-16(22)19-14-17(23)18(26-19)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18-,19+/m1/s1.
What are the key properties of (Z)-7-[(2R,3S,5S)-5-[(E,1R,4R)-1,4-dihydroxynon-2-enyl]-3-hydroxyoxolan-2-yl]hept-5-enoic acid?
(Z)-7-[(2R,3S,5S)-5-[(E,1R,4R)-1,4-dihydroxynon-2-enyl]-3-hydroxyoxolan-2-yl]hept-5-enoic acid has a molecular weight of 370.49 g/mol, XLogP of 2.56, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(2R,3S,5S)-5-[(E,1R,4R)-1,4-dihydroxynon-2-enyl]-3-hydroxyoxolan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 131840125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).