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

C10H18O9 — CID 91847358

IUPACmethyl (2S,3S,4S,5R,6S)-6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@H](OCC(O)CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H18O9/c1-17-9(16)8-6(14)5(13)7(15)10(19-8)18-3-4(12)2-11/h4-8,10-15H,2-3H2,1H3/t4?,5-,6-,7+,8-,10-/m0/s1
InChIKeyBRDHNYNOHHREAW-XPZKLCHOSA-N
MW282.25 g/mol
LogP-3.66
Rot. Bonds5

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

methyl (2S,3S,4S,5R,6S)-6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 91847358) has the molecular formula C10H18O9 and a molecular weight of 282.25 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID91847358
Molecular FormulaC10H18O9
Molecular Weight282.25 g/mol
Exact Mass282.10
IUPAC Namemethyl (2S,3S,4S,5R,6S)-6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@H](OCC(O)CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H18O9/c1-17-9(16)8-6(14)5(13)7(15)10(19-8)18-3-4(12)2-11/h4-8,10-15H,2-3H2,1H3/t4?,5-,6-,7+,8-,10-/m0/s1
InChIKeyBRDHNYNOHHREAW-XPZKLCHOSA-N
XLogP-3.66
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 5-3.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze methyl (2S,3S,4S,5R,6S)-6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylate with MolForge

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Related Compounds

(2S,3R,4S,5R,6R)-2-[(2R)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91850365
(2S,3R,4S,5S,6R)-2-[(2S)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10083634
(2R,3S,4R,5R,6S)-2-[(2R)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11959966
(2R,3S,5R)-2-(2,3-dihydroxypropoxy)-5-methyloxolane-3,4-diol
CID 121291371
methyl (2R,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate
CID 130763840
(2R,3R,4S,5S)-2-(2,3-dihydroxypropoxy)-5-(dimethylarsinothioylmethyl)oxolane-3,4-diol
CID 101356821
methyl 6-[6-[2-[6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methoxycarbonyloxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 122579252
methyl (2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 124708413
methyl (2S,3S,4S,5R)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 177044424
sodium [(2R,3S,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate
CID 101042125
methyl (2S,3S,4S,5R)-3,4,6-trihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
CID 91858395
methyl 3,4,5-trihydroxy-6-(2-methylprop-2-enoyloxy)oxane-2-carboxylate
CID 89086651

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylate (CID 91847358) is methyl (2S,3S,4S,5R,6S)-6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylate is COC(=O)[C@H]1O[C@H](OCC(O)CO)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is BRDHNYNOHHREAW-XPZKLCHOSA-N. The full InChI is InChI=1S/C10H18O9/c1-17-9(16)8-6(14)5(13)7(15)10(19-8)18-3-4(12)2-11/h4-8,10-15H,2-3H2,1H3/t4?,5-,6-,7+,8-,10-/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 282.25 g/mol, XLogP of -3.66, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 91847358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).