[2,3-dihydroxy-2-(hydroxymethyl)butanoyl] 2,3-dihydroxy-2-(hydroxymethyl)butanoate

C10H18O9 — CID 141414633

IUPAC[2,3-dihydroxy-2-(hydroxymethyl)butanoyl] 2,3-dihydroxy-2-(hydroxymethyl)butanoate
SMILESCC(O)C(O)(CO)C(=O)OC(=O)C(O)(CO)C(C)O
InChIInChI=1S/C10H18O9/c1-5(13)9(17,3-11)7(15)19-8(16)10(18,4-12)6(2)14/h5-6,11-14,17-18H,3-4H2,1-2H3
InChIKeyINQMMJBFMLVJTK-UHFFFAOYSA-N
MW282.24 g/mol
LogP-3.74
Rot. Bonds6

About [2,3-dihydroxy-2-(hydroxymethyl)butanoyl] 2,3-dihydroxy-2-(hydroxymethyl)butanoate

[2,3-dihydroxy-2-(hydroxymethyl)butanoyl] 2,3-dihydroxy-2-(hydroxymethyl)butanoate (PubChem CID 141414633) has the molecular formula C10H18O9 and a molecular weight of 282.24 g/mol. Its IUPAC name is [2,3-dihydroxy-2-(hydroxymethyl)butanoyl] 2,3-dihydroxy-2-(hydroxymethyl)butanoate.

Molecular Properties

Compound Name[2,3-dihydroxy-2-(hydroxymethyl)butanoyl] 2,3-dihydroxy-2-(hydroxymethyl)butanoate
PubChem CID141414633
Molecular FormulaC10H18O9
Molecular Weight282.24 g/mol
Exact Mass282.10
IUPAC Name[2,3-dihydroxy-2-(hydroxymethyl)butanoyl] 2,3-dihydroxy-2-(hydroxymethyl)butanoate
SMILESCC(O)C(O)(CO)C(=O)OC(=O)C(O)(CO)C(C)O
InChIInChI=1S/C10H18O9/c1-5(13)9(17,3-11)7(15)19-8(16)10(18,4-12)6(2)14/h5-6,11-14,17-18H,3-4H2,1-2H3
InChIKeyINQMMJBFMLVJTK-UHFFFAOYSA-N
XLogP-3.74
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.24
LogP ≤ 5-3.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-hydroxy-2-(1-hydroxyethyl)pentanoate
CID 123296265
2,3-dihydroxy-2-(hydroxymethyl)-4-oxopentanoic acid
CID 154587472
2-hydroxypropanoyl 2-hydroxy-2,3,3-trimethylbutanoate
CID 91039088
acetic acid;3-(hydroxymethyl)-2,3-dimethylpentane-2,4-diol
CID 162322991
2,3-dihydroxyhexan-3-yl propanoate
CID 139750382
carboxy 2,3-dihydroxy-2-methylpropanoate
CID 168863408
bis(2,3-dihydroxypropanoyl) 2,3-diacetyl-2,3-dihydroxybutanedioate
CID 141191281
acetyl acetate;2,2,4-trimethylpentane-1,3-diol
CID 146303073
2,2-bis(hydroxymethyl)propane-1,3-diol;2-methyl-3-sulfanylpropanoic acid
CID 159577471
(1-carbamoyloxy-3-hydroxy-2,2-dimethylpropyl) carbamate
CID 161039387
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-methyl-3-sulfanylpropanoic acid)
CID 173032701
phenyl 3-hydroxy-2-(hydroxymethyl)-2-methylbutanoate
CID 174943940

Frequently Asked Questions

What is the IUPAC name of [2,3-dihydroxy-2-(hydroxymethyl)butanoyl] 2,3-dihydroxy-2-(hydroxymethyl)butanoate?
The IUPAC name of [2,3-dihydroxy-2-(hydroxymethyl)butanoyl] 2,3-dihydroxy-2-(hydroxymethyl)butanoate (CID 141414633) is [2,3-dihydroxy-2-(hydroxymethyl)butanoyl] 2,3-dihydroxy-2-(hydroxymethyl)butanoate.
What is the SMILES notation for [2,3-dihydroxy-2-(hydroxymethyl)butanoyl] 2,3-dihydroxy-2-(hydroxymethyl)butanoate?
The canonical SMILES for [2,3-dihydroxy-2-(hydroxymethyl)butanoyl] 2,3-dihydroxy-2-(hydroxymethyl)butanoate is CC(O)C(O)(CO)C(=O)OC(=O)C(O)(CO)C(C)O.
What is the InChIKey of [2,3-dihydroxy-2-(hydroxymethyl)butanoyl] 2,3-dihydroxy-2-(hydroxymethyl)butanoate?
The InChIKey is INQMMJBFMLVJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O9/c1-5(13)9(17,3-11)7(15)19-8(16)10(18,4-12)6(2)14/h5-6,11-14,17-18H,3-4H2,1-2H3.
What are the key properties of [2,3-dihydroxy-2-(hydroxymethyl)butanoyl] 2,3-dihydroxy-2-(hydroxymethyl)butanoate?
[2,3-dihydroxy-2-(hydroxymethyl)butanoyl] 2,3-dihydroxy-2-(hydroxymethyl)butanoate has a molecular weight of 282.24 g/mol, XLogP of -3.74, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dihydroxy-2-(hydroxymethyl)butanoyl] 2,3-dihydroxy-2-(hydroxymethyl)butanoate is sourced from PubChem (CID 141414633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).