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

C15H18O7 — CID 46842304

IUPAC(1R,2S,3R,4S)-1,3,4-trihydroxy-2-[(4-methoxyphenyl)methyl]-5-oxocyclohexane-1-carboxylic acid
SMILESCOc1ccc(C[C@H]2[C@@H](O)[C@H](O)C(=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/h2-5,10,12-13,17-18,21H,6-7H2,1H3,(H,19,20)/t10-,12+,13+,15+/m0/s1
InChIKeyTYFRHQHYKQVMTD-XTWPYSKKSA-N
MW310.30 g/mol
LogP-0.64
Rot. Bonds4

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

(1R,2S,3R,4S)-1,3,4-trihydroxy-2-[(4-methoxyphenyl)methyl]-5-oxocyclohexane-1-carboxylic acid (PubChem CID 46842304) has the molecular formula C15H18O7 and a molecular weight of 310.30 g/mol. Its IUPAC name is (1R,2S,3R,4S)-1,3,4-trihydroxy-2-[(4-methoxyphenyl)methyl]-5-oxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4S)-1,3,4-trihydroxy-2-[(4-methoxyphenyl)methyl]-5-oxocyclohexane-1-carboxylic acid
PubChem CID46842304
Molecular FormulaC15H18O7
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Name(1R,2S,3R,4S)-1,3,4-trihydroxy-2-[(4-methoxyphenyl)methyl]-5-oxocyclohexane-1-carboxylic acid
SMILESCOc1ccc(C[C@H]2[C@@H](O)[C@H](O)C(=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/h2-5,10,12-13,17-18,21H,6-7H2,1H3,(H,19,20)/t10-,12+,13+,15+/m0/s1
InChIKeyTYFRHQHYKQVMTD-XTWPYSKKSA-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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-1,3,4-trihydroxy-2-[(4-methoxyphenyl)methyl]-5-oxocyclohexane-1-carboxylic acid?
The IUPAC name of (1R,2S,3R,4S)-1,3,4-trihydroxy-2-[(4-methoxyphenyl)methyl]-5-oxocyclohexane-1-carboxylic acid (CID 46842304) is (1R,2S,3R,4S)-1,3,4-trihydroxy-2-[(4-methoxyphenyl)methyl]-5-oxocyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4S)-1,3,4-trihydroxy-2-[(4-methoxyphenyl)methyl]-5-oxocyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4S)-1,3,4-trihydroxy-2-[(4-methoxyphenyl)methyl]-5-oxocyclohexane-1-carboxylic acid is COc1ccc(C[C@H]2[C@@H](O)[C@H](O)C(=O)C[C@]2(O)C(=O)O)cc1.
What is the InChIKey of (1R,2S,3R,4S)-1,3,4-trihydroxy-2-[(4-methoxyphenyl)methyl]-5-oxocyclohexane-1-carboxylic acid?
The InChIKey is TYFRHQHYKQVMTD-XTWPYSKKSA-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/h2-5,10,12-13,17-18,21H,6-7H2,1H3,(H,19,20)/t10-,12+,13+,15+/m0/s1.
What are the key properties of (1R,2S,3R,4S)-1,3,4-trihydroxy-2-[(4-methoxyphenyl)methyl]-5-oxocyclohexane-1-carboxylic acid?
(1R,2S,3R,4S)-1,3,4-trihydroxy-2-[(4-methoxyphenyl)methyl]-5-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,2S,3R,4S)-1,3,4-trihydroxy-2-[(4-methoxyphenyl)methyl]-5-oxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 46842304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).