methyl (3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxane-3-carboxylate

C8H14O6 — CID 167408596

IUPACmethyl (3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxane-3-carboxylate
SMILESCOC(=O)[C@@H]1CO[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C8H14O6/c1-13-8(12)4-3-14-5(2-9)7(11)6(4)10/h4-7,9-11H,2-3H2,1H3/t4-,5-,6-,7+/m1/s1
InChIKeyIMTYWHTWNCZLBW-GBNDHIKLSA-N
MW206.19 g/mol
LogP-2.11
Rot. Bonds2

About methyl (3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxane-3-carboxylate

methyl (3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxane-3-carboxylate (PubChem CID 167408596) has the molecular formula C8H14O6 and a molecular weight of 206.19 g/mol. Its IUPAC name is methyl (3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxane-3-carboxylate
PubChem CID167408596
Molecular FormulaC8H14O6
Molecular Weight206.19 g/mol
Exact Mass206.08
IUPAC Namemethyl (3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxane-3-carboxylate
SMILESCOC(=O)[C@@H]1CO[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C8H14O6/c1-13-8(12)4-3-14-5(2-9)7(11)6(4)10/h4-7,9-11H,2-3H2,1H3/t4-,5-,6-,7+/m1/s1
InChIKeyIMTYWHTWNCZLBW-GBNDHIKLSA-N
XLogP-2.11
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 5-2.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxane-3-carboxylate?
The IUPAC name of methyl (3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxane-3-carboxylate (CID 167408596) is methyl (3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxane-3-carboxylate.
What is the SMILES notation for methyl (3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxane-3-carboxylate?
The canonical SMILES for methyl (3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxane-3-carboxylate is COC(=O)[C@@H]1CO[C@H](CO)[C@H](O)[C@@H]1O.
What is the InChIKey of methyl (3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxane-3-carboxylate?
The InChIKey is IMTYWHTWNCZLBW-GBNDHIKLSA-N. The full InChI is InChI=1S/C8H14O6/c1-13-8(12)4-3-14-5(2-9)7(11)6(4)10/h4-7,9-11H,2-3H2,1H3/t4-,5-,6-,7+/m1/s1.
What are the key properties of methyl (3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxane-3-carboxylate?
methyl (3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxane-3-carboxylate has a molecular weight of 206.19 g/mol, XLogP of -2.11, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxane-3-carboxylate is sourced from PubChem (CID 167408596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).