4-[(1R,2R,3R,6S)-2-(3-cyclohexyl-3-hydroxypropyl)-8-hexyl-3-hydroxy-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid

C28H48O4 — CID 67929713

IUPAC4-[(1R,2R,3R,6S)-2-(3-cyclohexyl-3-hydroxypropyl)-8-hexyl-3-hydroxy-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
SMILESCCCCCCC1C(=CCCC(=O)O)[C@@]2(C)CC[C@@H](O)[C@H](CCC(O)C3CCCCC3)[C@@H]12
InChIInChI=1S/C28H48O4/c1-3-4-5-9-13-21-23(14-10-15-26(31)32)28(2)19-18-25(30)22(27(21)28)16-17-24(29)20-11-7-6-8-12-20/h14,20-22,24-25,27,29-30H,3-13,15-19H2,1-2H3,(H,31,32)/t21?,22-,24?,25+,27+,28+/m0/s1
InChIKeyMZSPSKSGOFUTAI-LCNXFJGZSA-N
MW448.69 g/mol
LogP6.49
Rot. Bonds12

About 4-[(1R,2R,3R,6S)-2-(3-cyclohexyl-3-hydroxypropyl)-8-hexyl-3-hydroxy-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid

4-[(1R,2R,3R,6S)-2-(3-cyclohexyl-3-hydroxypropyl)-8-hexyl-3-hydroxy-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid (PubChem CID 67929713) has the molecular formula C28H48O4 and a molecular weight of 448.69 g/mol. Its IUPAC name is 4-[(1R,2R,3R,6S)-2-(3-cyclohexyl-3-hydroxypropyl)-8-hexyl-3-hydroxy-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid.

Molecular Properties

Compound Name4-[(1R,2R,3R,6S)-2-(3-cyclohexyl-3-hydroxypropyl)-8-hexyl-3-hydroxy-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
PubChem CID67929713
Molecular FormulaC28H48O4
Molecular Weight448.69 g/mol
Exact Mass448.36
IUPAC Name4-[(1R,2R,3R,6S)-2-(3-cyclohexyl-3-hydroxypropyl)-8-hexyl-3-hydroxy-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
SMILESCCCCCCC1C(=CCCC(=O)O)[C@@]2(C)CC[C@@H](O)[C@H](CCC(O)C3CCCCC3)[C@@H]12
InChIInChI=1S/C28H48O4/c1-3-4-5-9-13-21-23(14-10-15-26(31)32)28(2)19-18-25(30)22(27(21)28)16-17-24(29)20-11-7-6-8-12-20/h14,20-22,24-25,27,29-30H,3-13,15-19H2,1-2H3,(H,31,32)/t21?,22-,24?,25+,27+,28+/m0/s1
InChIKeyMZSPSKSGOFUTAI-LCNXFJGZSA-N
XLogP6.49
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.69
LogP ≤ 56.49
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'}

Analyze 4-[(1R,2R,3R,6S)-2-(3-cyclohexyl-3-hydroxypropyl)-8-hexyl-3-hydroxy-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

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
5-[(1S,2S,3S,6S)-2-(3-cyclohexyl-3-hydroxypropyl)-3-hydroxy-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid
CID 70425901
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
4-[(1R,2S,3R,6R)-8-butyl-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 57110430
4-[(1S,2S,3S,6R)-2-[(E)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6,8-dimethyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 67929540
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
1-cyclooctylundecan-1-ol
CID 80603651
(Z)-7-[2-hydroxy-5-[(E)-3-hydroxydec-1-enyl]cyclopentyl]hept-4-enoic acid
CID 154004373
8-cyclodecyl-8-hydroxyoctanoic acid
CID 150565467
4-[(1R,2S,3R,6R)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-6-propan-2-yl-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 57042402
(1R,2S,3S,6R)-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6,8-dihexyl-3-hydroxybicyclo[4.2.0]octan-7-one
CID 18642682
7-[(1R,2R,3R)-2-[3-(1-butylcyclobutyl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 22797916

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R,3R,6S)-2-(3-cyclohexyl-3-hydroxypropyl)-8-hexyl-3-hydroxy-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid?
The IUPAC name of 4-[(1R,2R,3R,6S)-2-(3-cyclohexyl-3-hydroxypropyl)-8-hexyl-3-hydroxy-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid (CID 67929713) is 4-[(1R,2R,3R,6S)-2-(3-cyclohexyl-3-hydroxypropyl)-8-hexyl-3-hydroxy-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid.
What is the SMILES notation for 4-[(1R,2R,3R,6S)-2-(3-cyclohexyl-3-hydroxypropyl)-8-hexyl-3-hydroxy-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid?
The canonical SMILES for 4-[(1R,2R,3R,6S)-2-(3-cyclohexyl-3-hydroxypropyl)-8-hexyl-3-hydroxy-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid is CCCCCCC1C(=CCCC(=O)O)[C@@]2(C)CC[C@@H](O)[C@H](CCC(O)C3CCCCC3)[C@@H]12.
What is the InChIKey of 4-[(1R,2R,3R,6S)-2-(3-cyclohexyl-3-hydroxypropyl)-8-hexyl-3-hydroxy-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid?
The InChIKey is MZSPSKSGOFUTAI-LCNXFJGZSA-N. The full InChI is InChI=1S/C28H48O4/c1-3-4-5-9-13-21-23(14-10-15-26(31)32)28(2)19-18-25(30)22(27(21)28)16-17-24(29)20-11-7-6-8-12-20/h14,20-22,24-25,27,29-30H,3-13,15-19H2,1-2H3,(H,31,32)/t21?,22-,24?,25+,27+,28+/m0/s1.
What are the key properties of 4-[(1R,2R,3R,6S)-2-(3-cyclohexyl-3-hydroxypropyl)-8-hexyl-3-hydroxy-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid?
4-[(1R,2R,3R,6S)-2-(3-cyclohexyl-3-hydroxypropyl)-8-hexyl-3-hydroxy-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid has a molecular weight of 448.69 g/mol, XLogP of 6.49, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R,3R,6S)-2-(3-cyclohexyl-3-hydroxypropyl)-8-hexyl-3-hydroxy-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid is sourced from PubChem (CID 67929713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).