5-[(1S,2S,3S,6S)-2-(3-cyclohexyl-3-hydroxypropyl)-3-hydroxy-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid

C24H40O5 — CID 70425901

IUPAC5-[(1S,2S,3S,6S)-2-(3-cyclohexyl-3-hydroxypropyl)-3-hydroxy-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid
SMILESCO[C@@]12CC[C@H](O)[C@@H](CCC(O)C3CCCCC3)[C@@H]1C(C)C2=CCCCC(=O)O
InChIInChI=1S/C24H40O5/c1-16-19(10-6-7-11-22(27)28)24(29-2)15-14-21(26)18(23(16)24)12-13-20(25)17-8-4-3-5-9-17/h10,16-18,20-21,23,25-26H,3-9,11-15H2,1-2H3,(H,27,28)/t16?,18-,20?,21+,23+,24-/m1/s1
InChIKeyAULXRGYEHSEPOI-ITAKRLBXSA-N
MW408.58 g/mol
LogP4.31
Rot. Bonds9

About 5-[(1S,2S,3S,6S)-2-(3-cyclohexyl-3-hydroxypropyl)-3-hydroxy-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid

5-[(1S,2S,3S,6S)-2-(3-cyclohexyl-3-hydroxypropyl)-3-hydroxy-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid (PubChem CID 70425901) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is 5-[(1S,2S,3S,6S)-2-(3-cyclohexyl-3-hydroxypropyl)-3-hydroxy-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid.

Molecular Properties

Compound Name5-[(1S,2S,3S,6S)-2-(3-cyclohexyl-3-hydroxypropyl)-3-hydroxy-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid
PubChem CID70425901
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Name5-[(1S,2S,3S,6S)-2-(3-cyclohexyl-3-hydroxypropyl)-3-hydroxy-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid
SMILESCO[C@@]12CC[C@H](O)[C@@H](CCC(O)C3CCCCC3)[C@@H]1C(C)C2=CCCCC(=O)O
InChIInChI=1S/C24H40O5/c1-16-19(10-6-7-11-22(27)28)24(29-2)15-14-21(26)18(23(16)24)12-13-20(25)17-8-4-3-5-9-17/h10,16-18,20-21,23,25-26H,3-9,11-15H2,1-2H3,(H,27,28)/t16?,18-,20?,21+,23+,24-/m1/s1
InChIKeyAULXRGYEHSEPOI-ITAKRLBXSA-N
XLogP4.31
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.58
LogP ≤ 54.31
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 5-[(1S,2S,3S,6S)-2-(3-cyclohexyl-3-hydroxypropyl)-3-hydroxy-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid with MolForge

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Related Compounds

6-[(1R,2R,3R,6R)-3-hydroxy-2-(3-hydroxy-4-phenoxybutyl)-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene]hexanoic acid
CID 70425549
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
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-(2-ethynyl-3-hydroxy-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene)butanoic acid
CID 54256444
4-[(1R,2S,3R,6R)-2-(3-cyclohexyl-3-oxoprop-1-ynyl)-3-hydroxy-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 57049801
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
(4Z)-4-[(1R,2S,3R,6R)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 70403756
4-[2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 70425223
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
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
(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
8-cyclodecyl-8-hydroxyoctanoic acid
CID 150565467

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2S,3S,6S)-2-(3-cyclohexyl-3-hydroxypropyl)-3-hydroxy-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid?
The IUPAC name of 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) is 5-[(1S,2S,3S,6S)-2-(3-cyclohexyl-3-hydroxypropyl)-3-hydroxy-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid.
What is the SMILES notation for 5-[(1S,2S,3S,6S)-2-(3-cyclohexyl-3-hydroxypropyl)-3-hydroxy-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid?
The canonical SMILES for 5-[(1S,2S,3S,6S)-2-(3-cyclohexyl-3-hydroxypropyl)-3-hydroxy-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid is CO[C@@]12CC[C@H](O)[C@@H](CCC(O)C3CCCCC3)[C@@H]1C(C)C2=CCCCC(=O)O.
What is the InChIKey of 5-[(1S,2S,3S,6S)-2-(3-cyclohexyl-3-hydroxypropyl)-3-hydroxy-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid?
The InChIKey is AULXRGYEHSEPOI-ITAKRLBXSA-N. The full InChI is InChI=1S/C24H40O5/c1-16-19(10-6-7-11-22(27)28)24(29-2)15-14-21(26)18(23(16)24)12-13-20(25)17-8-4-3-5-9-17/h10,16-18,20-21,23,25-26H,3-9,11-15H2,1-2H3,(H,27,28)/t16?,18-,20?,21+,23+,24-/m1/s1.
What are the key properties of 5-[(1S,2S,3S,6S)-2-(3-cyclohexyl-3-hydroxypropyl)-3-hydroxy-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid?
5-[(1S,2S,3S,6S)-2-(3-cyclohexyl-3-hydroxypropyl)-3-hydroxy-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid has a molecular weight of 408.58 g/mol, XLogP of 4.31, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2S,3S,6S)-2-(3-cyclohexyl-3-hydroxypropyl)-3-hydroxy-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid is sourced from PubChem (CID 70425901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).