5-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxytridec-1-ynyl)-7-bicyclo[4.2.0]octanylidene]pentanoic acid

C26H42O4 — CID 57194028

IUPAC5-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxytridec-1-ynyl)-7-bicyclo[4.2.0]octanylidene]pentanoic acid
SMILESCCCCCCCCCCC(O)C#C[C@@H]1[C@H]2CC(=CCCCC(=O)O)[C@H]2CC[C@H]1O
InChIInChI=1S/C26H42O4/c1-2-3-4-5-6-7-8-9-13-21(27)15-16-23-24-19-20(12-10-11-14-26(29)30)22(24)17-18-25(23)28/h12,21-25,27-28H,2-11,13-14,17-19H2,1H3,(H,29,30)/t21?,22-,23-,24+,25-/m1/s1
InChIKeyAOADMOOTMNISAE-OFQYZJKJSA-N
MW418.62 g/mol
LogP5.47
Rot. Bonds13

About 5-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxytridec-1-ynyl)-7-bicyclo[4.2.0]octanylidene]pentanoic acid

5-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxytridec-1-ynyl)-7-bicyclo[4.2.0]octanylidene]pentanoic acid (PubChem CID 57194028) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is 5-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxytridec-1-ynyl)-7-bicyclo[4.2.0]octanylidene]pentanoic acid.

Molecular Properties

Compound Name5-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxytridec-1-ynyl)-7-bicyclo[4.2.0]octanylidene]pentanoic acid
PubChem CID57194028
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Name5-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxytridec-1-ynyl)-7-bicyclo[4.2.0]octanylidene]pentanoic acid
SMILESCCCCCCCCCCC(O)C#C[C@@H]1[C@H]2CC(=CCCCC(=O)O)[C@H]2CC[C@H]1O
InChIInChI=1S/C26H42O4/c1-2-3-4-5-6-7-8-9-13-21(27)15-16-23-24-19-20(12-10-11-14-26(29)30)22(24)17-18-25(23)28/h12,21-25,27-28H,2-11,13-14,17-19H2,1H3,(H,29,30)/t21?,22-,23-,24+,25-/m1/s1
InChIKeyAOADMOOTMNISAE-OFQYZJKJSA-N
XLogP5.47
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxynon-1-ynyl)-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 18604231
(5Z)-5-[(1R,2R,3S,6R)-3-hydroxy-2-(3-hydroxytridec-1-ynyl)-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid
CID 67932687
(1S,2S,3R,6S)-3-hydroxy-2-[(3S)-3-hydroxynon-1-ynyl]bicyclo[4.2.0]octan-7-one
CID 56639095
(5E)-5-[(3aR,4S,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxynon-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 15942844
(4Z)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 70356623
(4E)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 18604165
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoic acid
CID 22791592
7-[(1S,2R,3S)-3-hydroxy-2-[(3R)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoic acid
CID 22791574
3-[[3-hydroxy-2-(3-hydroxydodec-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid
CID 54205006
4-[(1S,2S,3R,6S)-2-ethynyl-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 57022832
4-[(1S,2R,3S,6R)-8-ethyl-3-hydroxy-2-(3-hydroxydec-1-ynyl)-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 57230115
(5Z)-5-[(1S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanal
CID 88676481

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxytridec-1-ynyl)-7-bicyclo[4.2.0]octanylidene]pentanoic acid?
The IUPAC name of 5-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxytridec-1-ynyl)-7-bicyclo[4.2.0]octanylidene]pentanoic acid (CID 57194028) is 5-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxytridec-1-ynyl)-7-bicyclo[4.2.0]octanylidene]pentanoic acid.
What is the SMILES notation for 5-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxytridec-1-ynyl)-7-bicyclo[4.2.0]octanylidene]pentanoic acid?
The canonical SMILES for 5-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxytridec-1-ynyl)-7-bicyclo[4.2.0]octanylidene]pentanoic acid is CCCCCCCCCCC(O)C#C[C@@H]1[C@H]2CC(=CCCCC(=O)O)[C@H]2CC[C@H]1O.
What is the InChIKey of 5-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxytridec-1-ynyl)-7-bicyclo[4.2.0]octanylidene]pentanoic acid?
The InChIKey is AOADMOOTMNISAE-OFQYZJKJSA-N. The full InChI is InChI=1S/C26H42O4/c1-2-3-4-5-6-7-8-9-13-21(27)15-16-23-24-19-20(12-10-11-14-26(29)30)22(24)17-18-25(23)28/h12,21-25,27-28H,2-11,13-14,17-19H2,1H3,(H,29,30)/t21?,22-,23-,24+,25-/m1/s1.
What are the key properties of 5-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxytridec-1-ynyl)-7-bicyclo[4.2.0]octanylidene]pentanoic acid?
5-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxytridec-1-ynyl)-7-bicyclo[4.2.0]octanylidene]pentanoic acid has a molecular weight of 418.62 g/mol, XLogP of 5.47, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxytridec-1-ynyl)-7-bicyclo[4.2.0]octanylidene]pentanoic acid is sourced from PubChem (CID 57194028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).