(1R,2R,4S,5R)-1,4,5-trihydroxy-2-[(4-methoxyphenyl)methyl]-3-oxocyclohexane-1-carboxylic acid

C15H18O7 — CID 46241904

IUPAC(1R,2R,4S,5R)-1,4,5-trihydroxy-2-[(4-methoxyphenyl)methyl]-3-oxocyclohexane-1-carboxylic acid
SMILESCOc1ccc(C[C@H]2C(=O)[C@@H](O)[C@H](O)C[C@]2(O)C(=O)O)cc1
InChIInChI=1S/C15H18O7/c1-22-9-4-2-8(3-5-9)6-10-12(17)13(18)11(16)7-15(10,21)14(19)20/h2-5,10-11,13,16,18,21H,6-7H2,1H3,(H,19,20)/t10-,11+,13-,15+/m0/s1
InChIKeyKDOXKRDIRCHNDT-YODMDTAWSA-N
MW310.30 g/mol
LogP-0.64
Rot. Bonds4

About (1R,2R,4S,5R)-1,4,5-trihydroxy-2-[(4-methoxyphenyl)methyl]-3-oxocyclohexane-1-carboxylic acid

(1R,2R,4S,5R)-1,4,5-trihydroxy-2-[(4-methoxyphenyl)methyl]-3-oxocyclohexane-1-carboxylic acid (PubChem CID 46241904) has the molecular formula C15H18O7 and a molecular weight of 310.30 g/mol. Its IUPAC name is (1R,2R,4S,5R)-1,4,5-trihydroxy-2-[(4-methoxyphenyl)methyl]-3-oxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S,5R)-1,4,5-trihydroxy-2-[(4-methoxyphenyl)methyl]-3-oxocyclohexane-1-carboxylic acid
PubChem CID46241904
Molecular FormulaC15H18O7
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Name(1R,2R,4S,5R)-1,4,5-trihydroxy-2-[(4-methoxyphenyl)methyl]-3-oxocyclohexane-1-carboxylic acid
SMILESCOc1ccc(C[C@H]2C(=O)[C@@H](O)[C@H](O)C[C@]2(O)C(=O)O)cc1
InChIInChI=1S/C15H18O7/c1-22-9-4-2-8(3-5-9)6-10-12(17)13(18)11(16)7-15(10,21)14(19)20/h2-5,10-11,13,16,18,21H,6-7H2,1H3,(H,19,20)/t10-,11+,13-,15+/m0/s1
InChIKeyKDOXKRDIRCHNDT-YODMDTAWSA-N
XLogP-0.64
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 5-0.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1R,2R,4S,5R)-1,4,5-trihydroxy-2-[(4-methoxyphenyl)methyl]-3-oxocyclohexane-1-carboxylic acid with MolForge

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Related Compounds

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(3R,4S)-3-benzyl-4-hydroxy-1-(4-methoxyphenyl)-4-methylpyrrolidin-2-one
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CID 67212181
2-[(4-methoxyphenyl)methyl]cyclohexan-1-ol
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CID 63106560
2-(4-methoxyphenyl)-N-pyrrolidin-1-ylacetamide
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CID 22660130

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5R)-1,4,5-trihydroxy-2-[(4-methoxyphenyl)methyl]-3-oxocyclohexane-1-carboxylic acid?
The IUPAC name of (1R,2R,4S,5R)-1,4,5-trihydroxy-2-[(4-methoxyphenyl)methyl]-3-oxocyclohexane-1-carboxylic acid (CID 46241904) is (1R,2R,4S,5R)-1,4,5-trihydroxy-2-[(4-methoxyphenyl)methyl]-3-oxocyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4S,5R)-1,4,5-trihydroxy-2-[(4-methoxyphenyl)methyl]-3-oxocyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,2R,4S,5R)-1,4,5-trihydroxy-2-[(4-methoxyphenyl)methyl]-3-oxocyclohexane-1-carboxylic acid is COc1ccc(C[C@H]2C(=O)[C@@H](O)[C@H](O)C[C@]2(O)C(=O)O)cc1.
What is the InChIKey of (1R,2R,4S,5R)-1,4,5-trihydroxy-2-[(4-methoxyphenyl)methyl]-3-oxocyclohexane-1-carboxylic acid?
The InChIKey is KDOXKRDIRCHNDT-YODMDTAWSA-N. The full InChI is InChI=1S/C15H18O7/c1-22-9-4-2-8(3-5-9)6-10-12(17)13(18)11(16)7-15(10,21)14(19)20/h2-5,10-11,13,16,18,21H,6-7H2,1H3,(H,19,20)/t10-,11+,13-,15+/m0/s1.
What are the key properties of (1R,2R,4S,5R)-1,4,5-trihydroxy-2-[(4-methoxyphenyl)methyl]-3-oxocyclohexane-1-carboxylic acid?
(1R,2R,4S,5R)-1,4,5-trihydroxy-2-[(4-methoxyphenyl)methyl]-3-oxocyclohexane-1-carboxylic acid has a molecular weight of 310.30 g/mol, XLogP of -0.64, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5R)-1,4,5-trihydroxy-2-[(4-methoxyphenyl)methyl]-3-oxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 46241904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).