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

C21H32O4 — CID 18604235

IUPAC(5E)-5-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxyoct-1-ynyl)-7-bicyclo[4.2.0]octanylidene]pentanoic acid
SMILESCCCCCC(O)C#C[C@@H]1[C@H]2C/C(=C\CCCC(=O)O)[C@H]2CC[C@H]1O
InChIInChI=1S/C21H32O4/c1-2-3-4-8-16(22)10-11-18-19-14-15(7-5-6-9-21(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
InChIKeyQSIQTAFJPZVMQH-YLAZWMEFSA-N
MW348.48 g/mol
LogP3.52
Rot. Bonds8

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

(5E)-5-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxyoct-1-ynyl)-7-bicyclo[4.2.0]octanylidene]pentanoic acid (PubChem CID 18604235) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (5E)-5-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxyoct-1-ynyl)-7-bicyclo[4.2.0]octanylidene]pentanoic acid.

Molecular Properties

Compound Name(5E)-5-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxyoct-1-ynyl)-7-bicyclo[4.2.0]octanylidene]pentanoic acid
PubChem CID18604235
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(5E)-5-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxyoct-1-ynyl)-7-bicyclo[4.2.0]octanylidene]pentanoic acid
SMILESCCCCCC(O)C#C[C@@H]1[C@H]2C/C(=C\CCCC(=O)O)[C@H]2CC[C@H]1O
InChIInChI=1S/C21H32O4/c1-2-3-4-8-16(22)10-11-18-19-14-15(7-5-6-9-21(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
InChIKeyQSIQTAFJPZVMQH-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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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxyoct-1-ynyl)-7-bicyclo[4.2.0]octanylidene]pentanoic acid?
The IUPAC name of (5E)-5-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxyoct-1-ynyl)-7-bicyclo[4.2.0]octanylidene]pentanoic acid (CID 18604235) is (5E)-5-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxyoct-1-ynyl)-7-bicyclo[4.2.0]octanylidene]pentanoic acid.
What is the SMILES notation for (5E)-5-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxyoct-1-ynyl)-7-bicyclo[4.2.0]octanylidene]pentanoic acid?
The canonical SMILES for (5E)-5-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxyoct-1-ynyl)-7-bicyclo[4.2.0]octanylidene]pentanoic acid is CCCCCC(O)C#C[C@@H]1[C@H]2C/C(=C\CCCC(=O)O)[C@H]2CC[C@H]1O.
What is the InChIKey of (5E)-5-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxyoct-1-ynyl)-7-bicyclo[4.2.0]octanylidene]pentanoic acid?
The InChIKey is QSIQTAFJPZVMQH-YLAZWMEFSA-N. The full InChI is InChI=1S/C21H32O4/c1-2-3-4-8-16(22)10-11-18-19-14-15(7-5-6-9-21(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 (5E)-5-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxyoct-1-ynyl)-7-bicyclo[4.2.0]octanylidene]pentanoic acid?
(5E)-5-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxyoct-1-ynyl)-7-bicyclo[4.2.0]octanylidene]pentanoic 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 (5E)-5-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxyoct-1-ynyl)-7-bicyclo[4.2.0]octanylidene]pentanoic acid is sourced from PubChem (CID 18604235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).