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

C23H32O5 — CID 57201925

IUPAC4-[(1S,2S,3S,6R)-3-hydroxy-2-(3-hydroxy-4-phenoxybutyl)-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
SMILESC[C@@]12CC[C@H](O)[C@@H](CCC(O)COc3ccccc3)[C@@H]1CC2=CCCC(=O)O
InChIInChI=1S/C23H32O5/c1-23-13-12-21(25)19(20(23)14-16(23)6-5-9-22(26)27)11-10-17(24)15-28-18-7-3-2-4-8-18/h2-4,6-8,17,19-21,24-25H,5,9-15H2,1H3,(H,26,27)/t17?,19-,20-,21-,23-/m0/s1
InChIKeyARNMZFDHBHTHDX-FXJMWVAKSA-N
MW388.50 g/mol
LogP3.79
Rot. Bonds9

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

4-[(1S,2S,3S,6R)-3-hydroxy-2-(3-hydroxy-4-phenoxybutyl)-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid (PubChem CID 57201925) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is 4-[(1S,2S,3S,6R)-3-hydroxy-2-(3-hydroxy-4-phenoxybutyl)-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid.

Molecular Properties

Compound Name4-[(1S,2S,3S,6R)-3-hydroxy-2-(3-hydroxy-4-phenoxybutyl)-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
PubChem CID57201925
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Name4-[(1S,2S,3S,6R)-3-hydroxy-2-(3-hydroxy-4-phenoxybutyl)-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
SMILESC[C@@]12CC[C@H](O)[C@@H](CCC(O)COc3ccccc3)[C@@H]1CC2=CCCC(=O)O
InChIInChI=1S/C23H32O5/c1-23-13-12-21(25)19(20(23)14-16(23)6-5-9-22(26)27)11-10-17(24)15-28-18-7-3-2-4-8-18/h2-4,6-8,17,19-21,24-25H,5,9-15H2,1H3,(H,26,27)/t17?,19-,20-,21-,23-/m0/s1
InChIKeyARNMZFDHBHTHDX-FXJMWVAKSA-N
XLogP3.79
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(1R,2R,3R,6S)-3-hydroxy-2-(3-hydroxy-4-phenoxybutyl)-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 57184590
(1R,2R,3R,6S)-3-hydroxy-2-[(3R)-3-hydroxy-4-phenoxybutyl]-6-methylbicyclo[4.2.0]octan-7-one
CID 18642721
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-[(1S,2S,3S,6R)-2-[(E)-4-cyclopentyl-3-hydroxybut-1-enyl]-3-hydroxy-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 67929520
(1R,2R,3R,6S)-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-enyl]-6-methylbicyclo[4.2.0]octan-7-one
CID 57045004
(1R,2R,3R,6S)-2-[(3R)-4-cyclohexyl-3-hydroxybutyl]-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one
CID 18642719
4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(3S)-3-hydroxy-4-phenoxybutyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
CID 140622773
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-phenoxybutyl]cyclopentyl]heptanoate
CID 59294067
3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-ynyl)-6-methylbicyclo[4.2.0]octan-7-one
CID 22150481
4-[2-[4-(6-bicyclo[3.1.0]hexanyl)-3-hydroxybut-1-ynyl]-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 54542668
(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-[(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

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S,3S,6R)-3-hydroxy-2-(3-hydroxy-4-phenoxybutyl)-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid?
The IUPAC name of 4-[(1S,2S,3S,6R)-3-hydroxy-2-(3-hydroxy-4-phenoxybutyl)-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid (CID 57201925) is 4-[(1S,2S,3S,6R)-3-hydroxy-2-(3-hydroxy-4-phenoxybutyl)-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid.
What is the SMILES notation for 4-[(1S,2S,3S,6R)-3-hydroxy-2-(3-hydroxy-4-phenoxybutyl)-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid?
The canonical SMILES for 4-[(1S,2S,3S,6R)-3-hydroxy-2-(3-hydroxy-4-phenoxybutyl)-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid is C[C@@]12CC[C@H](O)[C@@H](CCC(O)COc3ccccc3)[C@@H]1CC2=CCCC(=O)O.
What is the InChIKey of 4-[(1S,2S,3S,6R)-3-hydroxy-2-(3-hydroxy-4-phenoxybutyl)-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid?
The InChIKey is ARNMZFDHBHTHDX-FXJMWVAKSA-N. The full InChI is InChI=1S/C23H32O5/c1-23-13-12-21(25)19(20(23)14-16(23)6-5-9-22(26)27)11-10-17(24)15-28-18-7-3-2-4-8-18/h2-4,6-8,17,19-21,24-25H,5,9-15H2,1H3,(H,26,27)/t17?,19-,20-,21-,23-/m0/s1.
What are the key properties of 4-[(1S,2S,3S,6R)-3-hydroxy-2-(3-hydroxy-4-phenoxybutyl)-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid?
4-[(1S,2S,3S,6R)-3-hydroxy-2-(3-hydroxy-4-phenoxybutyl)-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid has a molecular weight of 388.50 g/mol, XLogP of 3.79, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S,3S,6R)-3-hydroxy-2-(3-hydroxy-4-phenoxybutyl)-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid is sourced from PubChem (CID 57201925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).