methyl (2S,6S)-3,4,5-trihydroxy-6-methyloxane-2-carboxylate

C8H14O6 — CID 59974138

IUPACmethyl (2S,6S)-3,4,5-trihydroxy-6-methyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](C)C(O)C(O)C1O
InChIInChI=1S/C8H14O6/c1-3-4(9)5(10)6(11)7(14-3)8(12)13-2/h3-7,9-11H,1-2H3/t3-,4?,5?,6?,7-/m0/s1
InChIKeyRYAGVZCWDNOIKE-QYIFGGQJSA-N
MW206.19 g/mol
LogP-1.97
Rot. Bonds1

About methyl (2S,6S)-3,4,5-trihydroxy-6-methyloxane-2-carboxylate

methyl (2S,6S)-3,4,5-trihydroxy-6-methyloxane-2-carboxylate (PubChem CID 59974138) has the molecular formula C8H14O6 and a molecular weight of 206.19 g/mol. Its IUPAC name is methyl (2S,6S)-3,4,5-trihydroxy-6-methyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,6S)-3,4,5-trihydroxy-6-methyloxane-2-carboxylate
PubChem CID59974138
Molecular FormulaC8H14O6
Molecular Weight206.19 g/mol
Exact Mass206.08
IUPAC Namemethyl (2S,6S)-3,4,5-trihydroxy-6-methyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](C)C(O)C(O)C1O
InChIInChI=1S/C8H14O6/c1-3-4(9)5(10)6(11)7(14-3)8(12)13-2/h3-7,9-11H,1-2H3/t3-,4?,5?,6?,7-/m0/s1
InChIKeyRYAGVZCWDNOIKE-QYIFGGQJSA-N
XLogP-1.97
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 5-1.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 124708413
(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid
CID 54302978
1-[(3S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone
CID 89099381
(3R,5R,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid
CID 91138099
methyl (2R,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate
CID 130763840
methyl (3R,4S,6R)-3,4-dihydroxy-6-methyloxane-2-carboxylate
CID 145108334
methyl 3,4-dihydroxy-5,6-dimethoxyoxane-2-carboxylate
CID 554147
methyl 3,4,5-trihydroxy-6-(2-methylprop-2-enoyloxy)oxane-2-carboxylate
CID 89086651
methyl (2R,3S,6S)-3,6-dihydroxy-4,5-dimethoxyoxane-2-carboxylate;methyl (3S,4R,6R)-3,6-dihydroxy-4,5-dimethoxyoxane-2-carboxylate
CID 157117652
(3R)-4,5-dihydroxy-3-methoxy-6-methyloxane-2-carboxylic acid
CID 154471183
(2R,3R,5S)-2,6-dimethyloxane-3,4,5-triol
CID 90181496
methyl (2R,3R,4R,5S,6S)-6-(2-aminoethylsulfanyl)-3,4,5-trihydroxyoxane-2-carboxylate
CID 6602327

Frequently Asked Questions

What is the IUPAC name of methyl (2S,6S)-3,4,5-trihydroxy-6-methyloxane-2-carboxylate?
The IUPAC name of methyl (2S,6S)-3,4,5-trihydroxy-6-methyloxane-2-carboxylate (CID 59974138) is methyl (2S,6S)-3,4,5-trihydroxy-6-methyloxane-2-carboxylate.
What is the SMILES notation for methyl (2S,6S)-3,4,5-trihydroxy-6-methyloxane-2-carboxylate?
The canonical SMILES for methyl (2S,6S)-3,4,5-trihydroxy-6-methyloxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](C)C(O)C(O)C1O.
What is the InChIKey of methyl (2S,6S)-3,4,5-trihydroxy-6-methyloxane-2-carboxylate?
The InChIKey is RYAGVZCWDNOIKE-QYIFGGQJSA-N. The full InChI is InChI=1S/C8H14O6/c1-3-4(9)5(10)6(11)7(14-3)8(12)13-2/h3-7,9-11H,1-2H3/t3-,4?,5?,6?,7-/m0/s1.
What are the key properties of methyl (2S,6S)-3,4,5-trihydroxy-6-methyloxane-2-carboxylate?
methyl (2S,6S)-3,4,5-trihydroxy-6-methyloxane-2-carboxylate has a molecular weight of 206.19 g/mol, XLogP of -1.97, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,6S)-3,4,5-trihydroxy-6-methyloxane-2-carboxylate is sourced from PubChem (CID 59974138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).