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

C13H22O12 — CID 91858395

IUPACmethyl (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
SMILESCOC(=O)[C@H]1OC(O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H22O12/c1-22-11(20)9-6(17)7(18)10(12(21)24-9)25-13-8(19)5(16)4(15)3(2-14)23-13/h3-10,12-19,21H,2H2,1H3/t3-,4+,5+,6+,7+,8-,9+,10-,12?,13+/m1/s1
InChIKeyABIKJONYRGAGPA-QWLRVEDESA-N
MW370.31 g/mol
LogP-5.22
Rot. Bonds4

About 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

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 (PubChem CID 91858395) has the molecular formula C13H22O12 and a molecular weight of 370.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID91858395
Molecular FormulaC13H22O12
Molecular Weight370.31 g/mol
Exact Mass370.11
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H]1OC(O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H22O12/c1-22-11(20)9-6(17)7(18)10(12(21)24-9)25-13-8(19)5(16)4(15)3(2-14)23-13/h3-10,12-19,21H,2H2,1H3/t3-,4+,5+,6+,7+,8-,9+,10-,12?,13+/m1/s1
InChIKeyABIKJONYRGAGPA-QWLRVEDESA-N
XLogP-5.22
TPSA195.60 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500370.31
LogP ≤ 5-5.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S,3S,4S,5R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,6-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
CID 91846209
(2S,3S,4S,5R,6R)-3,4,6-trihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 91848628
(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol
CID 67702969
(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol
CID 135325176
6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol
CID 4623424
(3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol
CID 21121202
(2S,4R,5R,6S)-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol
CID 86575080
(2R,5S)-6-(hydroxymethyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol
CID 156587389
(2R,3R,4R,5R,6S)-6-(hydroxymethyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol
CID 173117465
(3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol
CID 11954203
methyl 6-(aminomethoxy)-4-[5-[3,5-dihydroxy-6-methoxycarbonyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxane-2-carboxylate
CID 122579184
(3S,4S,5S,6R)-2-[(3S,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91859593

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1OC(O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is ABIKJONYRGAGPA-QWLRVEDESA-N. The full InChI is InChI=1S/C13H22O12/c1-22-11(20)9-6(17)7(18)10(12(21)24-9)25-13-8(19)5(16)4(15)3(2-14)23-13/h3-10,12-19,21H,2H2,1H3/t3-,4+,5+,6+,7+,8-,9+,10-,12?,13+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 370.31 g/mol, XLogP of -5.22, 4 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91858395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).