trans-(1R,2R)-2-[4-(3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]cyclohexane-1-carboxylic acid

C19H24O6 — CID 59111319

IUPACtrans-(1R,2R)-2-[4-(3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)C(Cc1ccc([C@@H]2CCCC[C@H]2C(=O)O)cc1)C(=O)OC
InChIInChI=1S/C19H24O6/c1-24-18(22)16(19(23)25-2)11-12-7-9-13(10-8-12)14-5-3-4-6-15(14)17(20)21/h7-10,14-16H,3-6,11H2,1-2H3,(H,20,21)/t14-,15+/m0/s1
InChIKeyURSVVOIZLAXGEN-LSDHHAIUSA-N
MW348.40 g/mol
LogP2.55
Rot. Bonds6

About trans-(1R,2R)-2-[4-(3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]cyclohexane-1-carboxylic acid

trans-(1R,2R)-2-[4-(3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]cyclohexane-1-carboxylic acid (PubChem CID 59111319) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-(3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-(3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]cyclohexane-1-carboxylic acid
PubChem CID59111319
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Nametrans-(1R,2R)-2-[4-(3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)C(Cc1ccc([C@@H]2CCCC[C@H]2C(=O)O)cc1)C(=O)OC
InChIInChI=1S/C19H24O6/c1-24-18(22)16(19(23)25-2)11-12-7-9-13(10-8-12)14-5-3-4-6-15(14)17(20)21/h7-10,14-16H,3-6,11H2,1-2H3,(H,20,21)/t14-,15+/m0/s1
InChIKeyURSVVOIZLAXGEN-LSDHHAIUSA-N
XLogP2.55
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,2R)-2-[4-(acetyloxymethyl)phenyl]cyclohexane-1-carboxylic acid
CID 59111315
cis-(1S,2R)-2-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 91536738
trans-(1R,2R)-2-(4-methylphenyl)cyclohexane-1-carboxylic acid
CID 54256967
trans-(1R,2R)-2-(4-bromophenyl)cyclohexane-1-carboxylic acid
CID 71385887
dimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate
CID 54350942
2-[4-(2-oxopropanoyl)phenyl]cyclohexane-1-carboxylic acid
CID 68735067
trans-(1R,2R)-2-[4-(2-methylpropyl)phenyl]cyclopropane-1-carboxylic acid
CID 94682447
3-O-benzyl 1-O-methyl (2R)-2-benzylpropanedioate
CID 129391005
2-[4-(hydroxymethyl)phenyl]cyclohexane-1-carboxamide
CID 141048660
potassium;2-[(4-bromophenyl)methyl]propanedioic acid;dimethyl 2-[(4-bromophenyl)methyl]propanedioate;hydroxide
CID 158415250
2-(4-chloro-3-methoxyphenyl)cycloheptane-1-carboxylic acid
CID 81021525
2-(4-nitrophenyl)cycloheptane-1-carboxylic acid
CID 82246550

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-(3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[4-(3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]cyclohexane-1-carboxylic acid (CID 59111319) is trans-(1R,2R)-2-[4-(3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[4-(3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[4-(3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]cyclohexane-1-carboxylic acid is COC(=O)C(Cc1ccc([C@@H]2CCCC[C@H]2C(=O)O)cc1)C(=O)OC.
What is the InChIKey of trans-(1R,2R)-2-[4-(3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]cyclohexane-1-carboxylic acid?
The InChIKey is URSVVOIZLAXGEN-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H24O6/c1-24-18(22)16(19(23)25-2)11-12-7-9-13(10-8-12)14-5-3-4-6-15(14)17(20)21/h7-10,14-16H,3-6,11H2,1-2H3,(H,20,21)/t14-,15+/m0/s1.
What are the key properties of trans-(1R,2R)-2-[4-(3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]cyclohexane-1-carboxylic acid?
trans-(1R,2R)-2-[4-(3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]cyclohexane-1-carboxylic acid has a molecular weight of 348.40 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-(3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 59111319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).