(4E)-4-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxynon-1-ynyl)-7-bicyclo[4.2.0]octanylidene]butanoic acid

C21H32O4 — CID 18604231

IUPAC(4E)-4-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxynon-1-ynyl)-7-bicyclo[4.2.0]octanylidene]butanoic acid
SMILESCCCCCCC(O)C#C[C@@H]1[C@H]2C/C(=C\CCC(=O)O)[C@H]2CC[C@H]1O
InChIInChI=1S/C21H32O4/c1-2-3-4-5-8-16(22)10-11-18-19-14-15(7-6-9-21(24)25)17(19)12-13-20(18)23/h7,16-20,22-23H,2-6,8-9,12-14H2,1H3,(H,24,25)/b15-7+/t16?,17-,18-,19+,20-/m1/s1
InChIKeyGYCNDKSGNHEYNR-YLAZWMEFSA-N
MW348.48 g/mol
LogP3.52
Rot. Bonds8

About (4E)-4-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxynon-1-ynyl)-7-bicyclo[4.2.0]octanylidene]butanoic acid

(4E)-4-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxynon-1-ynyl)-7-bicyclo[4.2.0]octanylidene]butanoic acid (PubChem CID 18604231) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (4E)-4-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxynon-1-ynyl)-7-bicyclo[4.2.0]octanylidene]butanoic acid.

Molecular Properties

Compound Name(4E)-4-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxynon-1-ynyl)-7-bicyclo[4.2.0]octanylidene]butanoic acid
PubChem CID18604231
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(4E)-4-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxynon-1-ynyl)-7-bicyclo[4.2.0]octanylidene]butanoic acid
SMILESCCCCCCC(O)C#C[C@@H]1[C@H]2C/C(=C\CCC(=O)O)[C@H]2CC[C@H]1O
InChIInChI=1S/C21H32O4/c1-2-3-4-5-8-16(22)10-11-18-19-14-15(7-6-9-21(24)25)17(19)12-13-20(18)23/h7,16-20,22-23H,2-6,8-9,12-14H2,1H3,(H,24,25)/b15-7+/t16?,17-,18-,19+,20-/m1/s1
InChIKeyGYCNDKSGNHEYNR-YLAZWMEFSA-N
XLogP3.52
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 53.52
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

5-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxytridec-1-ynyl)-7-bicyclo[4.2.0]octanylidene]pentanoic acid
CID 57194028
(1S,2S,3R,6S)-3-hydroxy-2-[(3S)-3-hydroxynon-1-ynyl]bicyclo[4.2.0]octan-7-one
CID 56639095
(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
(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
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
(4Z)-4-[(1R,2R,3S,6R)-3-hydroxy-2-[(5R)-3-hydroxy-5-methylnon-1-ynyl]-8-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 67932783
(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
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

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxynon-1-ynyl)-7-bicyclo[4.2.0]octanylidene]butanoic acid?
The IUPAC name of (4E)-4-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxynon-1-ynyl)-7-bicyclo[4.2.0]octanylidene]butanoic acid (CID 18604231) is (4E)-4-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxynon-1-ynyl)-7-bicyclo[4.2.0]octanylidene]butanoic acid.
What is the SMILES notation for (4E)-4-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxynon-1-ynyl)-7-bicyclo[4.2.0]octanylidene]butanoic acid?
The canonical SMILES for (4E)-4-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxynon-1-ynyl)-7-bicyclo[4.2.0]octanylidene]butanoic acid is CCCCCCC(O)C#C[C@@H]1[C@H]2C/C(=C\CCC(=O)O)[C@H]2CC[C@H]1O.
What is the InChIKey of (4E)-4-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxynon-1-ynyl)-7-bicyclo[4.2.0]octanylidene]butanoic acid?
The InChIKey is GYCNDKSGNHEYNR-YLAZWMEFSA-N. The full InChI is InChI=1S/C21H32O4/c1-2-3-4-5-8-16(22)10-11-18-19-14-15(7-6-9-21(24)25)17(19)12-13-20(18)23/h7,16-20,22-23H,2-6,8-9,12-14H2,1H3,(H,24,25)/b15-7+/t16?,17-,18-,19+,20-/m1/s1.
What are the key properties of (4E)-4-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxynon-1-ynyl)-7-bicyclo[4.2.0]octanylidene]butanoic acid?
(4E)-4-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxynon-1-ynyl)-7-bicyclo[4.2.0]octanylidene]butanoic acid has a molecular weight of 348.48 g/mol, XLogP of 3.52, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxynon-1-ynyl)-7-bicyclo[4.2.0]octanylidene]butanoic acid is sourced from PubChem (CID 18604231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).