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

C7H12O6 — CID 100924414

IUPACmethyl (2R,3S,4S,5R)-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCOC(=O)[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C7H12O6/c1-12-7(11)6-5(10)4(9)3(8)2-13-6/h3-6,8-10H,2H2,1H3/t3-,4+,5+,6-/m1/s1
InChIKeyYXPMRSHNUPWSLC-DPYQTVNSSA-N
MW192.17 g/mol
LogP-2.36
Rot. Bonds1

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

methyl (2R,3S,4S,5R)-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 100924414) has the molecular formula C7H12O6 and a molecular weight of 192.17 g/mol. Its IUPAC name is methyl (2R,3S,4S,5R)-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4S,5R)-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID100924414
Molecular FormulaC7H12O6
Molecular Weight192.17 g/mol
Exact Mass192.06
IUPAC Namemethyl (2R,3S,4S,5R)-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCOC(=O)[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C7H12O6/c1-12-7(11)6-5(10)4(9)3(8)2-13-6/h3-6,8-10H,2H2,1H3/t3-,4+,5+,6-/m1/s1
InChIKeyYXPMRSHNUPWSLC-DPYQTVNSSA-N
XLogP-2.36
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 5-2.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S,5R)-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of methyl (2R,3S,4S,5R)-3,4,5-trihydroxyoxane-2-carboxylate (CID 100924414) is methyl (2R,3S,4S,5R)-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,4S,5R)-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for methyl (2R,3S,4S,5R)-3,4,5-trihydroxyoxane-2-carboxylate is COC(=O)[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of methyl (2R,3S,4S,5R)-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is YXPMRSHNUPWSLC-DPYQTVNSSA-N. The full InChI is InChI=1S/C7H12O6/c1-12-7(11)6-5(10)4(9)3(8)2-13-6/h3-6,8-10H,2H2,1H3/t3-,4+,5+,6-/m1/s1.
What are the key properties of methyl (2R,3S,4S,5R)-3,4,5-trihydroxyoxane-2-carboxylate?
methyl (2R,3S,4S,5R)-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 192.17 g/mol, XLogP of -2.36, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4S,5R)-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 100924414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).