(4E)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid

C23H34O4 — CID 18608548

IUPAC(4E)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid
SMILESC/C(CCC(=O)O)=C1/C(C)[C@@H]2[C@@H](C#CC(O)C3CCCCC3)[C@H](O)CC[C@H]12
InChIInChI=1S/C23H34O4/c1-14(8-13-21(26)27)22-15(2)23-17(20(25)12-10-18(22)23)9-11-19(24)16-6-4-3-5-7-16/h15-20,23-25H,3-8,10,12-13H2,1-2H3,(H,26,27)/b22-14+/t15?,17-,18+,19?,20+,23+/m0/s1
InChIKeyJNZIKBGFKJRQAH-FKSBIZTJSA-N
MW374.52 g/mol
LogP3.77
Rot. Bonds4

About (4E)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid

(4E)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid (PubChem CID 18608548) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is (4E)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid.

Molecular Properties

Compound Name(4E)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid
PubChem CID18608548
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name(4E)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid
SMILESC/C(CCC(=O)O)=C1/C(C)[C@@H]2[C@@H](C#CC(O)C3CCCCC3)[C@H](O)CC[C@H]12
InChIInChI=1S/C23H34O4/c1-14(8-13-21(26)27)22-15(2)23-17(20(25)12-10-18(22)23)9-11-19(24)16-6-4-3-5-7-16/h15-20,23-25H,3-8,10,12-13H2,1-2H3,(H,26,27)/b22-14+/t15?,17-,18+,19?,20+,23+/m0/s1
InChIKeyJNZIKBGFKJRQAH-FKSBIZTJSA-N
XLogP3.77
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 53.77
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-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid?
The IUPAC name of (4E)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid (CID 18608548) is (4E)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid.
What is the SMILES notation for (4E)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid?
The canonical SMILES for (4E)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid is C/C(CCC(=O)O)=C1/C(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-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid?
The InChIKey is JNZIKBGFKJRQAH-FKSBIZTJSA-N. The full InChI is InChI=1S/C23H34O4/c1-14(8-13-21(26)27)22-15(2)23-17(20(25)12-10-18(22)23)9-11-19(24)16-6-4-3-5-7-16/h15-20,23-25H,3-8,10,12-13H2,1-2H3,(H,26,27)/b22-14+/t15?,17-,18+,19?,20+,23+/m0/s1.
What are the key properties of (4E)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid?
(4E)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid has a molecular weight of 374.52 g/mol, XLogP of 3.77, 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-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid is sourced from PubChem (CID 18608548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).