2,2-dideuterio-2-(2,5,6-trideuterio-4-hydroxy-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)acetic acid

C9H10O4 — CID 51038740

IUPAC2,2-dideuterio-2-(2,5,6-trideuterio-4-hydroxy-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)acetic acid
SMILES[2H][13c]1[13c]([2H])[13c](C([2H])([2H])C(=O)O)[13c]([2H])[13c](OC)[13c]1O
InChIInChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)/i2+1D,3+1D,4+1D,5D2,6+1,7+1,8+1
InChIKeyQRMZSPFSDQBLIX-GDYPLZOASA-N
MW193.16 g/mol
LogP1.03
Rot. Bonds3

About 2,2-dideuterio-2-(2,5,6-trideuterio-4-hydroxy-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)acetic acid

2,2-dideuterio-2-(2,5,6-trideuterio-4-hydroxy-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)acetic acid (PubChem CID 51038740) has the molecular formula C9H10O4 and a molecular weight of 193.16 g/mol. Its IUPAC name is 2,2-dideuterio-2-(2,5,6-trideuterio-4-hydroxy-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)acetic acid.

Molecular Properties

Compound Name2,2-dideuterio-2-(2,5,6-trideuterio-4-hydroxy-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)acetic acid
PubChem CID51038740
Molecular FormulaC9H10O4
Molecular Weight193.16 g/mol
Exact Mass193.11
IUPAC Name2,2-dideuterio-2-(2,5,6-trideuterio-4-hydroxy-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)acetic acid
SMILES[2H][13c]1[13c]([2H])[13c](C([2H])([2H])C(=O)O)[13c]([2H])[13c](OC)[13c]1O
InChIInChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)/i2+1D,3+1D,4+1D,5D2,6+1,7+1,8+1
InChIKeyQRMZSPFSDQBLIX-GDYPLZOASA-N
XLogP1.03
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2,2-dideuterio-2-(2,5,6-trideuterio-4-hydroxy-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)acetic acid with MolForge

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Related Compounds

2,2-dideuterio-2-[2-deuterio-3-(dideuteriomethoxy)-4-hydroxyphenyl]acetic acid
CID 156768989
methyl 2,3-dideuterio-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate
CID 87758018
2,3,4,5-tetradeuterio-6-methoxyphenol
CID 90476366
2-(4,5-dihydroxy-2-methoxyphenyl)acetic acid
CID 141381031
methyl (2S,3R)-2-amino-2,3-dideuterio-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate
CID 91522962
2-(4-hydroxy-3-methoxyphenyl)acetic acid;hydrate
CID 141474134
2,4,5-trideuterio-6-methoxy-3-methylphenol
CID 135563809
2-(3-hydroxy-5-methoxy-4-nitrophenyl)acetic acid
CID 18188085
3,4-dideuterio-6-hydroxy-5-methoxy-1H-indole-2-carboxylic acid
CID 171437743
butanedioic acid;4-(hydroxymethyl)-2-methoxyphenol
CID 174397560
4-(2-methoxy-4,5-dimethylphenyl)-4-oxobutanoic acid
CID 82049173
2-(2-fluoro-3-hydroxy-5,6-dimethoxyphenyl)acetic acid
CID 117331962

Frequently Asked Questions

What is the IUPAC name of 2,2-dideuterio-2-(2,5,6-trideuterio-4-hydroxy-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)acetic acid?
The IUPAC name of 2,2-dideuterio-2-(2,5,6-trideuterio-4-hydroxy-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)acetic acid (CID 51038740) is 2,2-dideuterio-2-(2,5,6-trideuterio-4-hydroxy-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)acetic acid.
What is the SMILES notation for 2,2-dideuterio-2-(2,5,6-trideuterio-4-hydroxy-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)acetic acid?
The canonical SMILES for 2,2-dideuterio-2-(2,5,6-trideuterio-4-hydroxy-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)acetic acid is [2H][13c]1[13c]([2H])[13c](C([2H])([2H])C(=O)O)[13c]([2H])[13c](OC)[13c]1O.
What is the InChIKey of 2,2-dideuterio-2-(2,5,6-trideuterio-4-hydroxy-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)acetic acid?
The InChIKey is QRMZSPFSDQBLIX-GDYPLZOASA-N. The full InChI is InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)/i2+1D,3+1D,4+1D,5D2,6+1,7+1,8+1.
What are the key properties of 2,2-dideuterio-2-(2,5,6-trideuterio-4-hydroxy-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)acetic acid?
2,2-dideuterio-2-(2,5,6-trideuterio-4-hydroxy-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)acetic acid has a molecular weight of 193.16 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dideuterio-2-(2,5,6-trideuterio-4-hydroxy-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)acetic acid is sourced from PubChem (CID 51038740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).