8-[(2R,3R,5S)-5-[(E,1R,4R)-1,4-dihydroxyhex-2-enyl]-3-hydroxyoxolan-2-yl]octanoic acid

C18H32O6 — CID 134812146

IUPAC8-[(2R,3R,5S)-5-[(E,1R,4R)-1,4-dihydroxyhex-2-enyl]-3-hydroxyoxolan-2-yl]octanoic acid
SMILESCC[C@@H](O)/C=C/[C@@H](O)[C@@H]1C[C@@H](O)[C@@H](CCCCCCCC(=O)O)O1
InChIInChI=1S/C18H32O6/c1-2-13(19)10-11-14(20)17-12-15(21)16(24-17)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15-,16-,17+/m1/s1
InChIKeyXSSRKBRTVPNAMX-OOMQHELWSA-N
MW344.45 g/mol
LogP2.01
Rot. Bonds12

About 8-[(2R,3R,5S)-5-[(E,1R,4R)-1,4-dihydroxyhex-2-enyl]-3-hydroxyoxolan-2-yl]octanoic acid

8-[(2R,3R,5S)-5-[(E,1R,4R)-1,4-dihydroxyhex-2-enyl]-3-hydroxyoxolan-2-yl]octanoic acid (PubChem CID 134812146) has the molecular formula C18H32O6 and a molecular weight of 344.45 g/mol. Its IUPAC name is 8-[(2R,3R,5S)-5-[(E,1R,4R)-1,4-dihydroxyhex-2-enyl]-3-hydroxyoxolan-2-yl]octanoic acid.

Molecular Properties

Compound Name8-[(2R,3R,5S)-5-[(E,1R,4R)-1,4-dihydroxyhex-2-enyl]-3-hydroxyoxolan-2-yl]octanoic acid
PubChem CID134812146
Molecular FormulaC18H32O6
Molecular Weight344.45 g/mol
Exact Mass344.22
IUPAC Name8-[(2R,3R,5S)-5-[(E,1R,4R)-1,4-dihydroxyhex-2-enyl]-3-hydroxyoxolan-2-yl]octanoic acid
SMILESCC[C@@H](O)/C=C/[C@@H](O)[C@@H]1C[C@@H](O)[C@@H](CCCCCCCC(=O)O)O1
InChIInChI=1S/C18H32O6/c1-2-13(19)10-11-14(20)17-12-15(21)16(24-17)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15-,16-,17+/m1/s1
InChIKeyXSSRKBRTVPNAMX-OOMQHELWSA-N
XLogP2.01
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.01
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

8-[(2S,3S,5R)-5-[(E,1R,4S)-1,4-dihydroxyhex-2-enyl]-3-hydroxyoxolan-2-yl]octanoic acid
CID 134812165
8-[(2R,3S,5R)-5-[(E,1R,4S)-1,4-dihydroxyhex-2-enyl]-3-hydroxyoxolan-2-yl]octanoic acid
CID 134812167
8-[(2R,3S,5S)-5-[(E,1R,4S)-1,4-dihydroxyhex-2-enyl]-3-hydroxyoxolan-2-yl]octanoic acid
CID 134812166
(E,9S,12S)-12-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-9,12-dihydroxydodec-10-enoic acid
CID 131839896
6-[3-hydroxy-5-(1-hydroxyethyl)oxolan-2-yl]hexanoic acid
CID 155009292
(5Z,8R,9Z,11S)-8,11-dihydroxy-11-[(2R,4S,5R)-4-hydroxy-5-pentyloxolan-2-yl]undeca-5,9-dienoic acid
CID 131840150
(5Z,8R,9Z,11S)-8,11-dihydroxy-11-[(2S,4R,5R)-4-hydroxy-5-pentyloxolan-2-yl]undeca-5,9-dienoic acid
CID 131840148
(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
(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
(Z)-7-[(2R,3S,5S)-5-[(E,1R,4R)-1,4-dihydroxynon-2-enyl]-3-hydroxyoxolan-2-yl]hept-5-enoic acid
CID 131840125
(Z)-7-[(2R,3S,5S)-5-[(E,1S,4R)-1,4-dihydroxynon-2-enyl]-3-hydroxyoxolan-2-yl]hept-5-enoic acid
CID 131840132

Frequently Asked Questions

What is the IUPAC name of 8-[(2R,3R,5S)-5-[(E,1R,4R)-1,4-dihydroxyhex-2-enyl]-3-hydroxyoxolan-2-yl]octanoic acid?
The IUPAC name of 8-[(2R,3R,5S)-5-[(E,1R,4R)-1,4-dihydroxyhex-2-enyl]-3-hydroxyoxolan-2-yl]octanoic acid (CID 134812146) is 8-[(2R,3R,5S)-5-[(E,1R,4R)-1,4-dihydroxyhex-2-enyl]-3-hydroxyoxolan-2-yl]octanoic acid.
What is the SMILES notation for 8-[(2R,3R,5S)-5-[(E,1R,4R)-1,4-dihydroxyhex-2-enyl]-3-hydroxyoxolan-2-yl]octanoic acid?
The canonical SMILES for 8-[(2R,3R,5S)-5-[(E,1R,4R)-1,4-dihydroxyhex-2-enyl]-3-hydroxyoxolan-2-yl]octanoic acid is CC[C@@H](O)/C=C/[C@@H](O)[C@@H]1C[C@@H](O)[C@@H](CCCCCCCC(=O)O)O1.
What is the InChIKey of 8-[(2R,3R,5S)-5-[(E,1R,4R)-1,4-dihydroxyhex-2-enyl]-3-hydroxyoxolan-2-yl]octanoic acid?
The InChIKey is XSSRKBRTVPNAMX-OOMQHELWSA-N. The full InChI is InChI=1S/C18H32O6/c1-2-13(19)10-11-14(20)17-12-15(21)16(24-17)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15-,16-,17+/m1/s1.
What are the key properties of 8-[(2R,3R,5S)-5-[(E,1R,4R)-1,4-dihydroxyhex-2-enyl]-3-hydroxyoxolan-2-yl]octanoic acid?
8-[(2R,3R,5S)-5-[(E,1R,4R)-1,4-dihydroxyhex-2-enyl]-3-hydroxyoxolan-2-yl]octanoic acid has a molecular weight of 344.45 g/mol, XLogP of 2.01, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2R,3R,5S)-5-[(E,1R,4R)-1,4-dihydroxyhex-2-enyl]-3-hydroxyoxolan-2-yl]octanoic acid is sourced from PubChem (CID 134812146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).