(E,5R)-5-hydroxy-7-[(2S,3R,5S)-3-hydroxy-5-[(Z,1S)-1-hydroxynon-3-enyl]oxolan-2-yl]hept-6-enoic acid

C20H34O6 — CID 131840080

IUPAC(E,5R)-5-hydroxy-7-[(2S,3R,5S)-3-hydroxy-5-[(Z,1S)-1-hydroxynon-3-enyl]oxolan-2-yl]hept-6-enoic acid
SMILESCCCCC/C=C\C[C@H](O)[C@@H]1C[C@@H](O)[C@H](/C=C/[C@H](O)CCCC(=O)O)O1
InChIInChI=1S/C20H34O6/c1-2-3-4-5-6-7-10-16(22)19-14-17(23)18(26-19)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15-,16+,17-,18+,19+/m1/s1
InChIKeyQRMQABQGUWKAKA-FFTCKYAFSA-N
MW370.49 g/mol
LogP2.56
Rot. Bonds13

About (E,5R)-5-hydroxy-7-[(2S,3R,5S)-3-hydroxy-5-[(Z,1S)-1-hydroxynon-3-enyl]oxolan-2-yl]hept-6-enoic acid

(E,5R)-5-hydroxy-7-[(2S,3R,5S)-3-hydroxy-5-[(Z,1S)-1-hydroxynon-3-enyl]oxolan-2-yl]hept-6-enoic acid (PubChem CID 131840080) has the molecular formula C20H34O6 and a molecular weight of 370.49 g/mol. Its IUPAC name is (E,5R)-5-hydroxy-7-[(2S,3R,5S)-3-hydroxy-5-[(Z,1S)-1-hydroxynon-3-enyl]oxolan-2-yl]hept-6-enoic acid.

Molecular Properties

Compound Name(E,5R)-5-hydroxy-7-[(2S,3R,5S)-3-hydroxy-5-[(Z,1S)-1-hydroxynon-3-enyl]oxolan-2-yl]hept-6-enoic acid
PubChem CID131840080
Molecular FormulaC20H34O6
Molecular Weight370.49 g/mol
Exact Mass370.24
IUPAC Name(E,5R)-5-hydroxy-7-[(2S,3R,5S)-3-hydroxy-5-[(Z,1S)-1-hydroxynon-3-enyl]oxolan-2-yl]hept-6-enoic acid
SMILESCCCCC/C=C\C[C@H](O)[C@@H]1C[C@@H](O)[C@H](/C=C/[C@H](O)CCCC(=O)O)O1
InChIInChI=1S/C20H34O6/c1-2-3-4-5-6-7-10-16(22)19-14-17(23)18(26-19)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15-,16+,17-,18+,19+/m1/s1
InChIKeyQRMQABQGUWKAKA-FFTCKYAFSA-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

(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
(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
(5S)-5-hydroxy-5-[(2S,4S,5R)-4-hydroxy-5-[(1E,3R,5Z)-3-hydroxyundeca-1,5-dienyl]oxolan-2-yl]pentanoic acid
CID 131840322
(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,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,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)-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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (E,5R)-5-hydroxy-7-[(2S,3R,5S)-3-hydroxy-5-[(Z,1S)-1-hydroxynon-3-enyl]oxolan-2-yl]hept-6-enoic acid?
The IUPAC name of (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) is (E,5R)-5-hydroxy-7-[(2S,3R,5S)-3-hydroxy-5-[(Z,1S)-1-hydroxynon-3-enyl]oxolan-2-yl]hept-6-enoic acid.
What is the SMILES notation for (E,5R)-5-hydroxy-7-[(2S,3R,5S)-3-hydroxy-5-[(Z,1S)-1-hydroxynon-3-enyl]oxolan-2-yl]hept-6-enoic acid?
The canonical SMILES for (E,5R)-5-hydroxy-7-[(2S,3R,5S)-3-hydroxy-5-[(Z,1S)-1-hydroxynon-3-enyl]oxolan-2-yl]hept-6-enoic acid is CCCCC/C=C\C[C@H](O)[C@@H]1C[C@@H](O)[C@H](/C=C/[C@H](O)CCCC(=O)O)O1.
What is the InChIKey of (E,5R)-5-hydroxy-7-[(2S,3R,5S)-3-hydroxy-5-[(Z,1S)-1-hydroxynon-3-enyl]oxolan-2-yl]hept-6-enoic acid?
The InChIKey is QRMQABQGUWKAKA-FFTCKYAFSA-N. The full InChI is InChI=1S/C20H34O6/c1-2-3-4-5-6-7-10-16(22)19-14-17(23)18(26-19)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15-,16+,17-,18+,19+/m1/s1.
What are the key properties of (E,5R)-5-hydroxy-7-[(2S,3R,5S)-3-hydroxy-5-[(Z,1S)-1-hydroxynon-3-enyl]oxolan-2-yl]hept-6-enoic acid?
(E,5R)-5-hydroxy-7-[(2S,3R,5S)-3-hydroxy-5-[(Z,1S)-1-hydroxynon-3-enyl]oxolan-2-yl]hept-6-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 (E,5R)-5-hydroxy-7-[(2S,3R,5S)-3-hydroxy-5-[(Z,1S)-1-hydroxynon-3-enyl]oxolan-2-yl]hept-6-enoic acid is sourced from PubChem (CID 131840080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).