6-[(1R,2R,3R,6R)-3-hydroxy-2-(3-hydroxy-4-phenoxybutyl)-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene]hexanoic acid

C26H38O6 — CID 70425549

IUPAC6-[(1R,2R,3R,6R)-3-hydroxy-2-(3-hydroxy-4-phenoxybutyl)-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene]hexanoic acid
SMILESCO[C@]12CC[C@@H](O)[C@H](CCC(O)COc3ccccc3)[C@H]1C(C)C2=CCCCCC(=O)O
InChIInChI=1S/C26H38O6/c1-18-22(11-7-4-8-12-24(29)30)26(31-2)16-15-23(28)21(25(18)26)14-13-19(27)17-32-20-9-5-3-6-10-20/h3,5-6,9-11,18-19,21,23,25,27-28H,4,7-8,12-17H2,1-2H3,(H,29,30)/t18?,19?,21-,23+,25+,26-/m0/s1
InChIKeyQDZNBGYGNJYYGH-AUXYHODFSA-N
MW446.58 g/mol
LogP4.20
Rot. Bonds12

About 6-[(1R,2R,3R,6R)-3-hydroxy-2-(3-hydroxy-4-phenoxybutyl)-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene]hexanoic acid

6-[(1R,2R,3R,6R)-3-hydroxy-2-(3-hydroxy-4-phenoxybutyl)-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene]hexanoic acid (PubChem CID 70425549) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is 6-[(1R,2R,3R,6R)-3-hydroxy-2-(3-hydroxy-4-phenoxybutyl)-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene]hexanoic acid.

Molecular Properties

Compound Name6-[(1R,2R,3R,6R)-3-hydroxy-2-(3-hydroxy-4-phenoxybutyl)-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene]hexanoic acid
PubChem CID70425549
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Name6-[(1R,2R,3R,6R)-3-hydroxy-2-(3-hydroxy-4-phenoxybutyl)-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene]hexanoic acid
SMILESCO[C@]12CC[C@@H](O)[C@H](CCC(O)COc3ccccc3)[C@H]1C(C)C2=CCCCCC(=O)O
InChIInChI=1S/C26H38O6/c1-18-22(11-7-4-8-12-24(29)30)26(31-2)16-15-23(28)21(25(18)26)14-13-19(27)17-32-20-9-5-3-6-10-20/h3,5-6,9-11,18-19,21,23,25,27-28H,4,7-8,12-17H2,1-2H3,(H,29,30)/t18?,19?,21-,23+,25+,26-/m0/s1
InChIKeyQDZNBGYGNJYYGH-AUXYHODFSA-N
XLogP4.20
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[(1R,2R,3R,6R)-3-hydroxy-2-(3-hydroxy-4-phenoxybutyl)-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

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,2S,3S,6R)-3-hydroxy-2-(3-hydroxy-4-phenoxybutyl)-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 57201925
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
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-phenoxybutyl]cyclopentyl]heptanoate
CID 59294067
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
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-[(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
7-[(2-hydroxy-3-phenoxypropyl)amino]heptanoic acid
CID 3304910
4-[[(3aR,4R,5R,6aS)-4-[4-(4-fluorophenoxy)-3-hydroxybutyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanoic acid
CID 22828976
7-[(1R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-phenylbutyl]cyclopentyl]heptanoic acid
CID 70853247
7-[(1R)-1-butyl-2-[(3S)-3-hydroxy-4-phenoxybutyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid
CID 18636738

Frequently Asked Questions

What is the IUPAC name of 6-[(1R,2R,3R,6R)-3-hydroxy-2-(3-hydroxy-4-phenoxybutyl)-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene]hexanoic acid?
The IUPAC name of 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) is 6-[(1R,2R,3R,6R)-3-hydroxy-2-(3-hydroxy-4-phenoxybutyl)-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene]hexanoic acid.
What is the SMILES notation for 6-[(1R,2R,3R,6R)-3-hydroxy-2-(3-hydroxy-4-phenoxybutyl)-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene]hexanoic acid?
The canonical SMILES for 6-[(1R,2R,3R,6R)-3-hydroxy-2-(3-hydroxy-4-phenoxybutyl)-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene]hexanoic acid is CO[C@]12CC[C@@H](O)[C@H](CCC(O)COc3ccccc3)[C@H]1C(C)C2=CCCCCC(=O)O.
What is the InChIKey of 6-[(1R,2R,3R,6R)-3-hydroxy-2-(3-hydroxy-4-phenoxybutyl)-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene]hexanoic acid?
The InChIKey is QDZNBGYGNJYYGH-AUXYHODFSA-N. The full InChI is InChI=1S/C26H38O6/c1-18-22(11-7-4-8-12-24(29)30)26(31-2)16-15-23(28)21(25(18)26)14-13-19(27)17-32-20-9-5-3-6-10-20/h3,5-6,9-11,18-19,21,23,25,27-28H,4,7-8,12-17H2,1-2H3,(H,29,30)/t18?,19?,21-,23+,25+,26-/m0/s1.
What are the key properties of 6-[(1R,2R,3R,6R)-3-hydroxy-2-(3-hydroxy-4-phenoxybutyl)-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene]hexanoic acid?
6-[(1R,2R,3R,6R)-3-hydroxy-2-(3-hydroxy-4-phenoxybutyl)-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene]hexanoic acid has a molecular weight of 446.58 g/mol, XLogP of 4.20, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,2R,3R,6R)-3-hydroxy-2-(3-hydroxy-4-phenoxybutyl)-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene]hexanoic acid is sourced from PubChem (CID 70425549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).