methyl 2,3-dideuterio-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate

C10H12O4 — CID 87758018

IUPACmethyl 2,3-dideuterio-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate
SMILES[2H]c1c([2H])c(C([2H])C([2H])C(=O)OC)c([2H])c(O)c1O
InChIInChI=1S/C10H12O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2,4,6,11-12H,3,5H2,1H3/i2D,3D,4D,5D,6D
InChIKeyNTULQOXXTCSEHM-VIQYUKPQSA-N
MW201.23 g/mol
LogP1.20
Rot. Bonds3

About methyl 2,3-dideuterio-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate

methyl 2,3-dideuterio-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate (PubChem CID 87758018) has the molecular formula C10H12O4 and a molecular weight of 201.23 g/mol. Its IUPAC name is methyl 2,3-dideuterio-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2,3-dideuterio-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate
PubChem CID87758018
Molecular FormulaC10H12O4
Molecular Weight201.23 g/mol
Exact Mass201.10
IUPAC Namemethyl 2,3-dideuterio-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate
SMILES[2H]c1c([2H])c(C([2H])C([2H])C(=O)OC)c([2H])c(O)c1O
InChIInChI=1S/C10H12O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2,4,6,11-12H,3,5H2,1H3/i2D,3D,4D,5D,6D
InChIKeyNTULQOXXTCSEHM-VIQYUKPQSA-N
XLogP1.20
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3R)-2-amino-2,3-dideuterio-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate
CID 91522962
(2S)-2-hydrazinyl-2-methyl-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid
CID 121225238
methyl (2S,3S)-2-amino-2-deuterio-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate
CID 90466897
methyl 2,3,3,3-tetradeuterio-2-[2,3,5,6-tetradeuterio-4-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]phenyl]propanoate
CID 59015029
methyl 2-deuterio-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 59096837
methyl 2-selanylacetate
CID 171384637
CID 89359117
CID 89359117
2,2-dideuterio-2-[2-deuterio-3-(dideuteriomethoxy)-4-hydroxyphenyl]acetic acid
CID 156768989
methyl 3-amino-4-(3,4-dihydroxyphenyl)butanoate
CID 70879837
CID 87726616
CID 87726616
methyl 3,3-diaminopropanoate;hydrochloride
CID 140507920
methyl 2-[4-(4-hydroxyphenyl)phenyl]acetate
CID 86088038

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dideuterio-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate?
The IUPAC name of methyl 2,3-dideuterio-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate (CID 87758018) is methyl 2,3-dideuterio-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate.
What is the SMILES notation for methyl 2,3-dideuterio-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate?
The canonical SMILES for methyl 2,3-dideuterio-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate is [2H]c1c([2H])c(C([2H])C([2H])C(=O)OC)c([2H])c(O)c1O.
What is the InChIKey of methyl 2,3-dideuterio-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate?
The InChIKey is NTULQOXXTCSEHM-VIQYUKPQSA-N. The full InChI is InChI=1S/C10H12O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2,4,6,11-12H,3,5H2,1H3/i2D,3D,4D,5D,6D.
What are the key properties of methyl 2,3-dideuterio-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate?
methyl 2,3-dideuterio-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate has a molecular weight of 201.23 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dideuterio-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate is sourced from PubChem (CID 87758018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).