(5Z)-5-[(1S,2S,3S,6S)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-8-methoxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid

C23H36O5 — CID 70426746

IUPAC(5Z)-5-[(1S,2S,3S,6S)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-8-methoxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid
SMILESCOC1/C(=C\CCCC(=O)O)[C@H]2CC[C@H](O)[C@@H](/C=C/C(O)C3CCCCC3)[C@@H]12
InChIInChI=1S/C23H36O5/c1-28-23-17(9-5-6-10-21(26)27)16-11-14-20(25)18(22(16)23)12-13-19(24)15-7-3-2-4-8-15/h9,12-13,15-16,18-20,22-25H,2-8,10-11,14H2,1H3,(H,26,27)/b13-12+,17-9-/t16-,18-,19?,20+,22+,23?/m1/s1
InChIKeyHUGBNWLRABMBPE-WVGFSQCQSA-N
MW392.54 g/mol
LogP3.70
Rot. Bonds8

About (5Z)-5-[(1S,2S,3S,6S)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-8-methoxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid

(5Z)-5-[(1S,2S,3S,6S)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-8-methoxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid (PubChem CID 70426746) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is (5Z)-5-[(1S,2S,3S,6S)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-8-methoxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid.

Molecular Properties

Compound Name(5Z)-5-[(1S,2S,3S,6S)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-8-methoxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid
PubChem CID70426746
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Name(5Z)-5-[(1S,2S,3S,6S)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-8-methoxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid
SMILESCOC1/C(=C\CCCC(=O)O)[C@H]2CC[C@H](O)[C@@H](/C=C/C(O)C3CCCCC3)[C@@H]12
InChIInChI=1S/C23H36O5/c1-28-23-17(9-5-6-10-21(26)27)16-11-14-20(25)18(22(16)23)12-13-19(24)15-7-3-2-4-8-15/h9,12-13,15-16,18-20,22-25H,2-8,10-11,14H2,1H3,(H,26,27)/b13-12+,17-9-/t16-,18-,19?,20+,22+,23?/m1/s1
InChIKeyHUGBNWLRABMBPE-WVGFSQCQSA-N
XLogP3.70
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5Z)-5-[(1S,2S,3S,6S)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-8-methoxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid with MolForge

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Related Compounds

4-[2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 70425223
(5E)-5-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid
CID 67932778
4-[(1S,2S,3S,6S)-2-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 70403555
7-[(1S,2S,3R,4R)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54065316
5-[(1R,2R,3R)-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentanecarbonyl]oxyhept-6-enoic acid
CID 139636328
4-[(1S,2S,3S,6R)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-8-hexyl-3-hydroxy-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 67929553
(5E)-5-[(3aS,4R,5R,6aR)-4-[(E,3R)-5-cyclohexyl-3-hydroxyhex-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 22828412
5-[[(1S,2R,3R,5S)-5-chloro-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxycyclopentyl]methylsulfanyl]pentanoic acid
CID 11441096
4-[(1S,2S,3R,6S)-8-butyl-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 56606398
(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
(Z)-7-[(3R,4R)-4-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]thiolan-3-yl]hept-5-enoic acid
CID 70433900
(E,7Z)-7-[2-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoic acid
CID 88641090

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(1S,2S,3S,6S)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-8-methoxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid?
The IUPAC name of (5Z)-5-[(1S,2S,3S,6S)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-8-methoxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid (CID 70426746) is (5Z)-5-[(1S,2S,3S,6S)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-8-methoxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid.
What is the SMILES notation for (5Z)-5-[(1S,2S,3S,6S)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-8-methoxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid?
The canonical SMILES for (5Z)-5-[(1S,2S,3S,6S)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-8-methoxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid is COC1/C(=C\CCCC(=O)O)[C@H]2CC[C@H](O)[C@@H](/C=C/C(O)C3CCCCC3)[C@@H]12.
What is the InChIKey of (5Z)-5-[(1S,2S,3S,6S)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-8-methoxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid?
The InChIKey is HUGBNWLRABMBPE-WVGFSQCQSA-N. The full InChI is InChI=1S/C23H36O5/c1-28-23-17(9-5-6-10-21(26)27)16-11-14-20(25)18(22(16)23)12-13-19(24)15-7-3-2-4-8-15/h9,12-13,15-16,18-20,22-25H,2-8,10-11,14H2,1H3,(H,26,27)/b13-12+,17-9-/t16-,18-,19?,20+,22+,23?/m1/s1.
What are the key properties of (5Z)-5-[(1S,2S,3S,6S)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-8-methoxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid?
(5Z)-5-[(1S,2S,3S,6S)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-8-methoxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid has a molecular weight of 392.54 g/mol, XLogP of 3.70, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1S,2S,3S,6S)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-8-methoxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid is sourced from PubChem (CID 70426746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).