trimethyl (2S,3R)-2-hydroxybutane-1,2,3-tricarboxylate

C10H16O7 — CID 12898019

IUPACtrimethyl (2S,3R)-2-hydroxybutane-1,2,3-tricarboxylate
SMILESCOC(=O)C[C@@](O)(C(=O)OC)[C@@H](C)C(=O)OC
InChIInChI=1S/C10H16O7/c1-6(8(12)16-3)10(14,9(13)17-4)5-7(11)15-2/h6,14H,5H2,1-4H3/t6-,10-/m0/s1
InChIKeyPGBQGAKMUFDUSD-WKEGUHRASA-N
MW248.23 g/mol
LogP-0.74
Rot. Bonds5

About trimethyl (2S,3R)-2-hydroxybutane-1,2,3-tricarboxylate

trimethyl (2S,3R)-2-hydroxybutane-1,2,3-tricarboxylate (PubChem CID 12898019) has the molecular formula C10H16O7 and a molecular weight of 248.23 g/mol. Its IUPAC name is trimethyl (2S,3R)-2-hydroxybutane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (2S,3R)-2-hydroxybutane-1,2,3-tricarboxylate
PubChem CID12898019
Molecular FormulaC10H16O7
Molecular Weight248.23 g/mol
Exact Mass248.09
IUPAC Nametrimethyl (2S,3R)-2-hydroxybutane-1,2,3-tricarboxylate
SMILESCOC(=O)C[C@@](O)(C(=O)OC)[C@@H](C)C(=O)OC
InChIInChI=1S/C10H16O7/c1-6(8(12)16-3)10(14,9(13)17-4)5-7(11)15-2/h6,14H,5H2,1-4H3/t6-,10-/m0/s1
InChIKeyPGBQGAKMUFDUSD-WKEGUHRASA-N
XLogP-0.74
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-hydroxy-2-propan-2-ylbutanedioate
CID 3016407
dimethyl (2S)-2-hydroxy-2-propan-2-ylbutanedioate
CID 71430128
trimethyl 2-hydroxy-5,5-dimethyl-4-oxohexane-1,2,3-tricarboxylate
CID 176655531
(2S,3R)-2,3-dihydroxy-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid
CID 101406945
trimethyl 2-hydroxy-4-oxohenicosane-1,2,3-tricarboxylate
CID 141498969
methyl 3,3,3-trihydroxy-2-methylpropanoate
CID 174825227
1-O-ethyl 2-O,3-O-dimethyl 2-hydroxy-4-oxoheptane-1,2,3-tricarboxylate
CID 139984185
tetramethyl 1-chloropropane-1,1,2,3-tetracarboxylate
CID 71381340
methyl 3-hydroxy-2,3,5-trimethylhexanoate
CID 62393814
3-methoxycarbonyl-2-(2-methoxy-2-oxoethyl)-2,4-dimethylpentanedioic acid
CID 91333916
methyl 3-(1-aminoethyl)-5-methoxy-3,5-dimethylhexanoate
CID 66096228
dimethyl 2-(1-aminoethyl)-2-methylpropanedioate
CID 154853473

Frequently Asked Questions

What is the IUPAC name of trimethyl (2S,3R)-2-hydroxybutane-1,2,3-tricarboxylate?
The IUPAC name of trimethyl (2S,3R)-2-hydroxybutane-1,2,3-tricarboxylate (CID 12898019) is trimethyl (2S,3R)-2-hydroxybutane-1,2,3-tricarboxylate.
What is the SMILES notation for trimethyl (2S,3R)-2-hydroxybutane-1,2,3-tricarboxylate?
The canonical SMILES for trimethyl (2S,3R)-2-hydroxybutane-1,2,3-tricarboxylate is COC(=O)C[C@@](O)(C(=O)OC)[C@@H](C)C(=O)OC.
What is the InChIKey of trimethyl (2S,3R)-2-hydroxybutane-1,2,3-tricarboxylate?
The InChIKey is PGBQGAKMUFDUSD-WKEGUHRASA-N. The full InChI is InChI=1S/C10H16O7/c1-6(8(12)16-3)10(14,9(13)17-4)5-7(11)15-2/h6,14H,5H2,1-4H3/t6-,10-/m0/s1.
What are the key properties of trimethyl (2S,3R)-2-hydroxybutane-1,2,3-tricarboxylate?
trimethyl (2S,3R)-2-hydroxybutane-1,2,3-tricarboxylate has a molecular weight of 248.23 g/mol, XLogP of -0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (2S,3R)-2-hydroxybutane-1,2,3-tricarboxylate is sourced from PubChem (CID 12898019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).