ethyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate

C9H16O7 — CID 59036373

IUPACethyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
SMILESCCOC(=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H16O7/c1-2-15-9(14)8-7(13)6(12)5(11)4(3-10)16-8/h4-8,10-13H,2-3H2,1H3/t4-,5-,6+,7-,8-/m1/s1
InChIKeyYFAOATPTSZNQGQ-JAJWTYFOSA-N
MW236.22 g/mol
LogP-2.61
Rot. Bonds3

About ethyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate

ethyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate (PubChem CID 59036373) has the molecular formula C9H16O7 and a molecular weight of 236.22 g/mol. Its IUPAC name is ethyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
PubChem CID59036373
Molecular FormulaC9H16O7
Molecular Weight236.22 g/mol
Exact Mass236.09
IUPAC Nameethyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
SMILESCCOC(=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H16O7/c1-2-15-9(14)8-7(13)6(12)5(11)4(3-10)16-8/h4-8,10-13H,2-3H2,1H3/t4-,5-,6+,7-,8-/m1/s1
InChIKeyYFAOATPTSZNQGQ-JAJWTYFOSA-N
XLogP-2.61
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 5-2.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid
CID 175420353
(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxamide
CID 54053489
diethyl (2S,3S)-oxirane-2,3-dicarboxylate
CID 7021072
ethyl 2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetate
CID 134515281
ethyl 2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate
CID 134517608
ethyl N-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate
CID 7628008
hydroxymethyl (2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethoxycarbonyl)-6-[(2S,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethoxycarbonyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-ethoxycarbonyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 122197535
sodium (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
CID 175921986
(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-N,N-dimethyloxolane-2-carboxamide
CID 44538125
ethyl 4-hydroxy-2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoate
CID 145183079
(2S,3S,4S,5R)-N-ethyl-3,4-dihydroxy-5-(hydroxymethyl)-N-methyloxolane-2-carboxamide
CID 44538638
didodecyl-ethoxycarbonyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azanium
CID 54448926

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate?
The IUPAC name of ethyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate (CID 59036373) is ethyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate?
The canonical SMILES for ethyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate is CCOC(=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of ethyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate?
The InChIKey is YFAOATPTSZNQGQ-JAJWTYFOSA-N. The full InChI is InChI=1S/C9H16O7/c1-2-15-9(14)8-7(13)6(12)5(11)4(3-10)16-8/h4-8,10-13H,2-3H2,1H3/t4-,5-,6+,7-,8-/m1/s1.
What are the key properties of ethyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate?
ethyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate has a molecular weight of 236.22 g/mol, XLogP of -2.61, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate is sourced from PubChem (CID 59036373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).