methyl (3R,4S,6R)-3,4-dihydroxy-6-methyloxane-2-carboxylate

C8H14O5 — CID 145108334

IUPACmethyl (3R,4S,6R)-3,4-dihydroxy-6-methyloxane-2-carboxylate
SMILESCOC(=O)C1O[C@H](C)C[C@H](O)[C@H]1O
InChIInChI=1S/C8H14O5/c1-4-3-5(9)6(10)7(13-4)8(11)12-2/h4-7,9-10H,3H2,1-2H3/t4-,5+,6-,7?/m1/s1
InChIKeyJMDVTSFOVKNTET-JFRCYRBUSA-N
MW190.19 g/mol
LogP-0.94
Rot. Bonds1

About methyl (3R,4S,6R)-3,4-dihydroxy-6-methyloxane-2-carboxylate

methyl (3R,4S,6R)-3,4-dihydroxy-6-methyloxane-2-carboxylate (PubChem CID 145108334) has the molecular formula C8H14O5 and a molecular weight of 190.19 g/mol. Its IUPAC name is methyl (3R,4S,6R)-3,4-dihydroxy-6-methyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S,6R)-3,4-dihydroxy-6-methyloxane-2-carboxylate
PubChem CID145108334
Molecular FormulaC8H14O5
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Namemethyl (3R,4S,6R)-3,4-dihydroxy-6-methyloxane-2-carboxylate
SMILESCOC(=O)C1O[C@H](C)C[C@H](O)[C@H]1O
InChIInChI=1S/C8H14O5/c1-4-3-5(9)6(10)7(13-4)8(11)12-2/h4-7,9-10H,3H2,1-2H3/t4-,5+,6-,7?/m1/s1
InChIKeyJMDVTSFOVKNTET-JFRCYRBUSA-N
XLogP-0.94
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S,6R)-3,4-dihydroxy-6-methyloxane-2-carboxylate?
The IUPAC name of methyl (3R,4S,6R)-3,4-dihydroxy-6-methyloxane-2-carboxylate (CID 145108334) is methyl (3R,4S,6R)-3,4-dihydroxy-6-methyloxane-2-carboxylate.
What is the SMILES notation for methyl (3R,4S,6R)-3,4-dihydroxy-6-methyloxane-2-carboxylate?
The canonical SMILES for methyl (3R,4S,6R)-3,4-dihydroxy-6-methyloxane-2-carboxylate is COC(=O)C1O[C@H](C)C[C@H](O)[C@H]1O.
What is the InChIKey of methyl (3R,4S,6R)-3,4-dihydroxy-6-methyloxane-2-carboxylate?
The InChIKey is JMDVTSFOVKNTET-JFRCYRBUSA-N. The full InChI is InChI=1S/C8H14O5/c1-4-3-5(9)6(10)7(13-4)8(11)12-2/h4-7,9-10H,3H2,1-2H3/t4-,5+,6-,7?/m1/s1.
What are the key properties of methyl (3R,4S,6R)-3,4-dihydroxy-6-methyloxane-2-carboxylate?
methyl (3R,4S,6R)-3,4-dihydroxy-6-methyloxane-2-carboxylate has a molecular weight of 190.19 g/mol, XLogP of -0.94, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S,6R)-3,4-dihydroxy-6-methyloxane-2-carboxylate is sourced from PubChem (CID 145108334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).