(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]peroxyoxolane-2-carboxylic acid

C12H20O13 — CID 146416090

IUPAC(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]peroxyoxolane-2-carboxylic acid
SMILESO=C(O)[C@@]1(OO[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H20O13/c13-1-3-5(15)7(17)8(10(19)22-3)24-25-12(11(20)21)9(18)6(16)4(2-14)23-12/h3-10,13-19H,1-2H2,(H,20,21)/t3-,4-,5-,6-,7+,8-,9+,10+,12-/m1/s1
InChIKeyGFYDOZBTUGSGPS-YWBPLEIXSA-N
MW372.28 g/mol
LogP-5.37
Rot. Bonds6

About (2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]peroxyoxolane-2-carboxylic acid

(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]peroxyoxolane-2-carboxylic acid (PubChem CID 146416090) has the molecular formula C12H20O13 and a molecular weight of 372.28 g/mol. Its IUPAC name is (2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]peroxyoxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]peroxyoxolane-2-carboxylic acid
PubChem CID146416090
Molecular FormulaC12H20O13
Molecular Weight372.28 g/mol
Exact Mass372.09
IUPAC Name(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]peroxyoxolane-2-carboxylic acid
SMILESO=C(O)[C@@]1(OO[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H20O13/c13-1-3-5(15)7(17)8(10(19)22-3)24-25-12(11(20)21)9(18)6(16)4(2-14)23-12/h3-10,13-19H,1-2H2,(H,20,21)/t3-,4-,5-,6-,7+,8-,9+,10+,12-/m1/s1
InChIKeyGFYDOZBTUGSGPS-YWBPLEIXSA-N
XLogP-5.37
TPSA215.83 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500372.28
LogP ≤ 5-5.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(3R,4S,5S,6R)-2-ethoxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid
CID 121362213
(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;carbonic acid
CID 66583672
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxane-2-carboxylic acid
CID 57238682
(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxolane-2-carboxylic acid
CID 100979463
[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 56621960
(2R,3R,4R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;oxalic acid
CID 11572561
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70152733
1-[2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydroxypropan-1-one
CID 141072864
(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;butanedioic acid
CID 158933659
2-[(3R,4S,5R,6R)-3-(carboxymethoxy)-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid
CID 171369915
[(3S,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate
CID 175960812
(2R,3S,4R,5R,6S)-6-(hydroxymethyl)-3-methoxyoxane-2,4,5-triol
CID 67720038

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]peroxyoxolane-2-carboxylic acid?
The IUPAC name of (2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]peroxyoxolane-2-carboxylic acid (CID 146416090) is (2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]peroxyoxolane-2-carboxylic acid.
What is the SMILES notation for (2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]peroxyoxolane-2-carboxylic acid?
The canonical SMILES for (2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]peroxyoxolane-2-carboxylic acid is O=C(O)[C@@]1(OO[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]peroxyoxolane-2-carboxylic acid?
The InChIKey is GFYDOZBTUGSGPS-YWBPLEIXSA-N. The full InChI is InChI=1S/C12H20O13/c13-1-3-5(15)7(17)8(10(19)22-3)24-25-12(11(20)21)9(18)6(16)4(2-14)23-12/h3-10,13-19H,1-2H2,(H,20,21)/t3-,4-,5-,6-,7+,8-,9+,10+,12-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]peroxyoxolane-2-carboxylic acid?
(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]peroxyoxolane-2-carboxylic acid has a molecular weight of 372.28 g/mol, XLogP of -5.37, 6 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]peroxyoxolane-2-carboxylic acid is sourced from PubChem (CID 146416090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).