(E,9S)-9-hydroxy-11-[(2S,3S,5R)-3-hydroxy-5-[(1R)-1-hydroxypropyl]oxolan-2-yl]undec-10-enoic acid

C18H32O6 — CID 131839929

IUPAC(E,9S)-9-hydroxy-11-[(2S,3S,5R)-3-hydroxy-5-[(1R)-1-hydroxypropyl]oxolan-2-yl]undec-10-enoic acid
SMILESCC[C@@H](O)[C@H]1C[C@H](O)[C@H](/C=C/[C@@H](O)CCCCCCCC(=O)O)O1
InChIInChI=1S/C18H32O6/c1-2-14(20)17-12-15(21)16(24-17)11-10-13(19)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+/m0/s1
InChIKeyBHWUKOCNOLCGLB-JMADBNKSSA-N
MW344.45 g/mol
LogP2.01
Rot. Bonds12

About (E,9S)-9-hydroxy-11-[(2S,3S,5R)-3-hydroxy-5-[(1R)-1-hydroxypropyl]oxolan-2-yl]undec-10-enoic acid

(E,9S)-9-hydroxy-11-[(2S,3S,5R)-3-hydroxy-5-[(1R)-1-hydroxypropyl]oxolan-2-yl]undec-10-enoic acid (PubChem CID 131839929) has the molecular formula C18H32O6 and a molecular weight of 344.45 g/mol. Its IUPAC name is (E,9S)-9-hydroxy-11-[(2S,3S,5R)-3-hydroxy-5-[(1R)-1-hydroxypropyl]oxolan-2-yl]undec-10-enoic acid.

Molecular Properties

Compound Name(E,9S)-9-hydroxy-11-[(2S,3S,5R)-3-hydroxy-5-[(1R)-1-hydroxypropyl]oxolan-2-yl]undec-10-enoic acid
PubChem CID131839929
Molecular FormulaC18H32O6
Molecular Weight344.45 g/mol
Exact Mass344.22
IUPAC Name(E,9S)-9-hydroxy-11-[(2S,3S,5R)-3-hydroxy-5-[(1R)-1-hydroxypropyl]oxolan-2-yl]undec-10-enoic acid
SMILESCC[C@@H](O)[C@H]1C[C@H](O)[C@H](/C=C/[C@@H](O)CCCCCCCC(=O)O)O1
InChIInChI=1S/C18H32O6/c1-2-14(20)17-12-15(21)16(24-17)11-10-13(19)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+/m0/s1
InChIKeyBHWUKOCNOLCGLB-JMADBNKSSA-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

(E,9R)-9-hydroxy-11-[(2R,3R,5R)-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]undec-10-enoic acid
CID 131839911
(E,9R)-9-hydroxy-11-[(2S,3R,5R)-3-hydroxy-5-[(1R)-1-hydroxypropyl]oxolan-2-yl]undec-10-enoic acid
CID 131839905
(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
(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
(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
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (E,9S)-9-hydroxy-11-[(2S,3S,5R)-3-hydroxy-5-[(1R)-1-hydroxypropyl]oxolan-2-yl]undec-10-enoic acid?
The IUPAC name of (E,9S)-9-hydroxy-11-[(2S,3S,5R)-3-hydroxy-5-[(1R)-1-hydroxypropyl]oxolan-2-yl]undec-10-enoic acid (CID 131839929) is (E,9S)-9-hydroxy-11-[(2S,3S,5R)-3-hydroxy-5-[(1R)-1-hydroxypropyl]oxolan-2-yl]undec-10-enoic acid.
What is the SMILES notation for (E,9S)-9-hydroxy-11-[(2S,3S,5R)-3-hydroxy-5-[(1R)-1-hydroxypropyl]oxolan-2-yl]undec-10-enoic acid?
The canonical SMILES for (E,9S)-9-hydroxy-11-[(2S,3S,5R)-3-hydroxy-5-[(1R)-1-hydroxypropyl]oxolan-2-yl]undec-10-enoic acid is CC[C@@H](O)[C@H]1C[C@H](O)[C@H](/C=C/[C@@H](O)CCCCCCCC(=O)O)O1.
What is the InChIKey of (E,9S)-9-hydroxy-11-[(2S,3S,5R)-3-hydroxy-5-[(1R)-1-hydroxypropyl]oxolan-2-yl]undec-10-enoic acid?
The InChIKey is BHWUKOCNOLCGLB-JMADBNKSSA-N. The full InChI is InChI=1S/C18H32O6/c1-2-14(20)17-12-15(21)16(24-17)11-10-13(19)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+/m0/s1.
What are the key properties of (E,9S)-9-hydroxy-11-[(2S,3S,5R)-3-hydroxy-5-[(1R)-1-hydroxypropyl]oxolan-2-yl]undec-10-enoic acid?
(E,9S)-9-hydroxy-11-[(2S,3S,5R)-3-hydroxy-5-[(1R)-1-hydroxypropyl]oxolan-2-yl]undec-10-enoic 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 (E,9S)-9-hydroxy-11-[(2S,3S,5R)-3-hydroxy-5-[(1R)-1-hydroxypropyl]oxolan-2-yl]undec-10-enoic acid is sourced from PubChem (CID 131839929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).