(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[2-amino-1-(1,3-benzodioxol-5-yl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H31NO13 — CID 176656188

IUPAC(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[2-amino-1-(1,3-benzodioxol-5-yl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNCC(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H31NO13/c22-4-11(8-1-2-9-10(3-8)32-7-31-9)33-21-19(29)17(27)15(25)13(35-21)6-30-20-18(28)16(26)14(24)12(5-23)34-20/h1-3,11-21,23-29H,4-7,22H2/t11?,12-,13-,14-,15-,16+,17+,18-,19-,20-,21-/m1/s1
InChIKeyMVISOJHTEQDROF-QULLPGRPSA-N
MW505.47 g/mol
LogP-3.94
Rot. Bonds8

About (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[2-amino-1-(1,3-benzodioxol-5-yl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[2-amino-1-(1,3-benzodioxol-5-yl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 176656188) has the molecular formula C21H31NO13 and a molecular weight of 505.47 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[2-amino-1-(1,3-benzodioxol-5-yl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[2-amino-1-(1,3-benzodioxol-5-yl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID176656188
Molecular FormulaC21H31NO13
Molecular Weight505.47 g/mol
Exact Mass505.18
IUPAC Name(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[2-amino-1-(1,3-benzodioxol-5-yl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNCC(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H31NO13/c22-4-11(8-1-2-9-10(3-8)32-7-31-9)33-21-19(29)17(27)15(25)13(35-21)6-30-20-18(28)16(26)14(24)12(5-23)34-20/h1-3,11-21,23-29H,4-7,22H2/t11?,12-,13-,14-,15-,16+,17+,18-,19-,20-,21-/m1/s1
InChIKeyMVISOJHTEQDROF-QULLPGRPSA-N
XLogP-3.94
TPSA223.01 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500505.47
LogP ≤ 5-3.94
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[2-amino-1-(1,3-benzodioxol-5-yl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

4-[2-amino-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]benzonitrile
CID 176656177
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(1R)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-naphthalen-2-ylethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 176656184
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]oxane-3,4,5-triol
CID 24814098
(2R)-2-phenyl-2-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetic acid
CID 90664211
(2S)-2-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetic acid
CID 163048518
(3R,4R,5S,6R)-2-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 25183244
(2R,3R,4S,5S,6R)-2-[(1R)-1-(3,4-dimethoxyphenyl)-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 100948901
(2S)-2-phenyl-2-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile
CID 163003807
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-5-propan-2-ylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 102283452
2-methyl-6-[[3,4,5-trihydroxy-6-[(6-hydroxy-1,3-benzodioxol-5-yl)oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 75216085
(3R,4S,5R,6R)-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 22524354
(3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 91855345

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[2-amino-1-(1,3-benzodioxol-5-yl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[2-amino-1-(1,3-benzodioxol-5-yl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 176656188) is (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[2-amino-1-(1,3-benzodioxol-5-yl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[2-amino-1-(1,3-benzodioxol-5-yl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[2-amino-1-(1,3-benzodioxol-5-yl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is NCC(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccc2c(c1)OCO2.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[2-amino-1-(1,3-benzodioxol-5-yl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is MVISOJHTEQDROF-QULLPGRPSA-N. The full InChI is InChI=1S/C21H31NO13/c22-4-11(8-1-2-9-10(3-8)32-7-31-9)33-21-19(29)17(27)15(25)13(35-21)6-30-20-18(28)16(26)14(24)12(5-23)34-20/h1-3,11-21,23-29H,4-7,22H2/t11?,12-,13-,14-,15-,16+,17+,18-,19-,20-,21-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[2-amino-1-(1,3-benzodioxol-5-yl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[2-amino-1-(1,3-benzodioxol-5-yl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 505.47 g/mol, XLogP of -3.94, 8 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[2-amino-1-(1,3-benzodioxol-5-yl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 176656188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).