methyl (2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate

C7H12O7 — CID 124708413

IUPACmethyl (2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C7H12O7/c1-13-7(12)5-3(9)2(8)4(10)6(11)14-5/h2-6,8-11H,1H3/t2-,3-,4+,5-,6-/m1/s1
InChIKeyDICCNWCUKCYGNF-VFUOTHLCSA-N
MW208.17 g/mol
LogP-3.04
Rot. Bonds1

About methyl (2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate

methyl (2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate (PubChem CID 124708413) has the molecular formula C7H12O7 and a molecular weight of 208.17 g/mol. Its IUPAC name is methyl (2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
PubChem CID124708413
Molecular FormulaC7H12O7
Molecular Weight208.17 g/mol
Exact Mass208.06
IUPAC Namemethyl (2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C7H12O7/c1-13-7(12)5-3(9)2(8)4(10)6(11)14-5/h2-6,8-11H,1H3/t2-,3-,4+,5-,6-/m1/s1
InChIKeyDICCNWCUKCYGNF-VFUOTHLCSA-N
XLogP-3.04
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 5-3.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The IUPAC name of methyl (2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate (CID 124708413) is methyl (2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The canonical SMILES for methyl (2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate is COC(=O)[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of methyl (2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The InChIKey is DICCNWCUKCYGNF-VFUOTHLCSA-N. The full InChI is InChI=1S/C7H12O7/c1-13-7(12)5-3(9)2(8)4(10)6(11)14-5/h2-6,8-11H,1H3/t2-,3-,4+,5-,6-/m1/s1.
What are the key properties of methyl (2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
methyl (2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate has a molecular weight of 208.17 g/mol, XLogP of -3.04, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate is sourced from PubChem (CID 124708413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).