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

C21H30O4 — CID 18604165

IUPAC(4E)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
SMILESO=C(O)CC/C=C1\C[C@@H]2[C@@H](C#CC(O)C3CCCCC3)[C@H](O)CC[C@H]12
InChIInChI=1S/C21H30O4/c22-19(14-5-2-1-3-6-14)11-10-17-18-13-15(7-4-8-21(24)25)16(18)9-12-20(17)23/h7,14,16-20,22-23H,1-6,8-9,12-13H2,(H,24,25)/b15-7+/t16-,17-,18+,19?,20-/m1/s1
InChIKeyLOWIKMYPLIPDBI-GTZDRCBMSA-N
MW346.47 g/mol
LogP3.13
Rot. Bonds4

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

(4E)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid (PubChem CID 18604165) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is (4E)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid.

Molecular Properties

Compound Name(4E)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
PubChem CID18604165
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name(4E)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
SMILESO=C(O)CC/C=C1\C[C@@H]2[C@@H](C#CC(O)C3CCCCC3)[C@H](O)CC[C@H]12
InChIInChI=1S/C21H30O4/c22-19(14-5-2-1-3-6-14)11-10-17-18-13-15(7-4-8-21(24)25)16(18)9-12-20(17)23/h7,14,16-20,22-23H,1-6,8-9,12-13H2,(H,24,25)/b15-7+/t16-,17-,18+,19?,20-/m1/s1
InChIKeyLOWIKMYPLIPDBI-GTZDRCBMSA-N
XLogP3.13
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (4E)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid?
The IUPAC name of (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) is (4E)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid.
What is the SMILES notation for (4E)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid?
The canonical SMILES for (4E)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid is O=C(O)CC/C=C1\C[C@@H]2[C@@H](C#CC(O)C3CCCCC3)[C@H](O)CC[C@H]12.
What is the InChIKey of (4E)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid?
The InChIKey is LOWIKMYPLIPDBI-GTZDRCBMSA-N. The full InChI is InChI=1S/C21H30O4/c22-19(14-5-2-1-3-6-14)11-10-17-18-13-15(7-4-8-21(24)25)16(18)9-12-20(17)23/h7,14,16-20,22-23H,1-6,8-9,12-13H2,(H,24,25)/b15-7+/t16-,17-,18+,19?,20-/m1/s1.
What are the key properties of (4E)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid?
(4E)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid has a molecular weight of 346.47 g/mol, XLogP of 3.13, 4 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)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid is sourced from PubChem (CID 18604165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).