methyl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate

C8H14O7 — CID 12775384

IUPACmethyl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
SMILESCOC(=O)C1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C8H14O7/c1-14-8(13)7-6(12)5(11)4(10)3(2-9)15-7/h3-7,9-12H,2H2,1H3
InChIKeyDDVBSNPLHUUBOJ-UHFFFAOYSA-N
MW222.19 g/mol
LogP-3.00
Rot. Bonds2

About methyl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate

methyl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate (PubChem CID 12775384) has the molecular formula C8H14O7 and a molecular weight of 222.19 g/mol. Its IUPAC name is methyl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
PubChem CID12775384
Molecular FormulaC8H14O7
Molecular Weight222.19 g/mol
Exact Mass222.07
IUPAC Namemethyl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
SMILESCOC(=O)C1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C8H14O7/c1-14-8(13)7-6(12)5(11)4(10)3(2-9)15-7/h3-7,9-12H,2H2,1H3
InChIKeyDDVBSNPLHUUBOJ-UHFFFAOYSA-N
XLogP-3.00
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 5-3.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate?
The IUPAC name of methyl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate (CID 12775384) is methyl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate.
What is the SMILES notation for methyl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate?
The canonical SMILES for methyl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate is COC(=O)C1OC(CO)C(O)C(O)C1O.
What is the InChIKey of methyl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate?
The InChIKey is DDVBSNPLHUUBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O7/c1-14-8(13)7-6(12)5(11)4(10)3(2-9)15-7/h3-7,9-12H,2H2,1H3.
What are the key properties of methyl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate?
methyl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate has a molecular weight of 222.19 g/mol, XLogP of -3.00, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate is sourced from PubChem (CID 12775384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).