(2S,3R,4S,5S,6R)-2,6-dideuterio-2-[(2R,3S,4R,5R)-2,6-dideuterio-2-[dideuterio(hydroxy)methyl]-4,5,6-trihydroxyoxan-3-yl]oxy-6-[dideuterio(hydroxy)methyl]oxane-3,4,5-triol

C12H22O11 — CID 101446816

IUPAC(2S,3R,4S,5S,6R)-2,6-dideuterio-2-[(2R,3S,4R,5R)-2,6-dideuterio-2-[dideuterio(hydroxy)methyl]-4,5,6-trihydroxyoxan-3-yl]oxy-6-[dideuterio(hydroxy)methyl]oxane-3,4,5-triol
SMILES[2H]C1(O)O[C@]([2H])(C([2H])([2H])O)[C@@H](O[C@]2([2H])O[C@]([2H])(C([2H])([2H])O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1/i1D2,2D2,3D,4D,11D,12D
InChIKeyGUBGYTABKSRVRQ-JESBVUMCSA-N
MW350.35 g/mol
LogP-5.40
Rot. Bonds4

About (2S,3R,4S,5S,6R)-2,6-dideuterio-2-[(2R,3S,4R,5R)-2,6-dideuterio-2-[dideuterio(hydroxy)methyl]-4,5,6-trihydroxyoxan-3-yl]oxy-6-[dideuterio(hydroxy)methyl]oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2,6-dideuterio-2-[(2R,3S,4R,5R)-2,6-dideuterio-2-[dideuterio(hydroxy)methyl]-4,5,6-trihydroxyoxan-3-yl]oxy-6-[dideuterio(hydroxy)methyl]oxane-3,4,5-triol (PubChem CID 101446816) has the molecular formula C12H22O11 and a molecular weight of 350.35 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2,6-dideuterio-2-[(2R,3S,4R,5R)-2,6-dideuterio-2-[dideuterio(hydroxy)methyl]-4,5,6-trihydroxyoxan-3-yl]oxy-6-[dideuterio(hydroxy)methyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2,6-dideuterio-2-[(2R,3S,4R,5R)-2,6-dideuterio-2-[dideuterio(hydroxy)methyl]-4,5,6-trihydroxyoxan-3-yl]oxy-6-[dideuterio(hydroxy)methyl]oxane-3,4,5-triol
PubChem CID101446816
Molecular FormulaC12H22O11
Molecular Weight350.35 g/mol
Exact Mass350.17
IUPAC Name(2S,3R,4S,5S,6R)-2,6-dideuterio-2-[(2R,3S,4R,5R)-2,6-dideuterio-2-[dideuterio(hydroxy)methyl]-4,5,6-trihydroxyoxan-3-yl]oxy-6-[dideuterio(hydroxy)methyl]oxane-3,4,5-triol
SMILES[2H]C1(O)O[C@]([2H])(C([2H])([2H])O)[C@@H](O[C@]2([2H])O[C@]([2H])(C([2H])([2H])O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1/i1D2,2D2,3D,4D,11D,12D
InChIKeyGUBGYTABKSRVRQ-JESBVUMCSA-N
XLogP-5.40
TPSA189.53 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500350.35
LogP ≤ 5-5.40
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze (2S,3R,4S,5S,6R)-2,6-dideuterio-2-[(2R,3S,4R,5R)-2,6-dideuterio-2-[dideuterio(hydroxy)methyl]-4,5,6-trihydroxyoxan-3-yl]oxy-6-[dideuterio(hydroxy)methyl]oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3R,4S,5R,6S)-2,6-dideuterio-2-[dideuterio(deuteriooxy)methyl]-6-[(2R,3S,4R,5R,6S)-3,4,5-trideuterio-4,5-dideuteriooxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 87642220
(3S,5R)-2-deuterio-5-[dideuterio(hydroxy)methyl]oxolane-2,3,4-triol
CID 118445878
(2S,5S)-2-deuterio-2-[(2S,4S,5S)-2-deuterio-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 140747075
(3S,4S,6R)-2,3,4,5,6-pentadeuterio-2-[dideuterio(hydroxy)methyl]-6-[(2S,5S)-2,3,4,5,6-pentadeuterio-6-[dideuterio(hydroxy)methyl]-3,4-dihydroxy-5-methyloxan-2-yl]oxyoxane-3,4,5-triol
CID 122630586
(4R,5R)-4-deuterio-5-[dideuterio(hydroxy)methyl]oxolane-2,3,4-triol
CID 158521049
(2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90658168
2-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162914575
(2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91859797
6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
CID 54385408
(1S,2R,4R,5S)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
CID 162937469
(3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,4,5-triol
CID 91855997
(3S,4S,5S,6R)-3-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,4,5-triol
CID 91846397

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2,6-dideuterio-2-[(2R,3S,4R,5R)-2,6-dideuterio-2-[dideuterio(hydroxy)methyl]-4,5,6-trihydroxyoxan-3-yl]oxy-6-[dideuterio(hydroxy)methyl]oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2,6-dideuterio-2-[(2R,3S,4R,5R)-2,6-dideuterio-2-[dideuterio(hydroxy)methyl]-4,5,6-trihydroxyoxan-3-yl]oxy-6-[dideuterio(hydroxy)methyl]oxane-3,4,5-triol (CID 101446816) is (2S,3R,4S,5S,6R)-2,6-dideuterio-2-[(2R,3S,4R,5R)-2,6-dideuterio-2-[dideuterio(hydroxy)methyl]-4,5,6-trihydroxyoxan-3-yl]oxy-6-[dideuterio(hydroxy)methyl]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2,6-dideuterio-2-[(2R,3S,4R,5R)-2,6-dideuterio-2-[dideuterio(hydroxy)methyl]-4,5,6-trihydroxyoxan-3-yl]oxy-6-[dideuterio(hydroxy)methyl]oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2,6-dideuterio-2-[(2R,3S,4R,5R)-2,6-dideuterio-2-[dideuterio(hydroxy)methyl]-4,5,6-trihydroxyoxan-3-yl]oxy-6-[dideuterio(hydroxy)methyl]oxane-3,4,5-triol is [2H]C1(O)O[C@]([2H])(C([2H])([2H])O)[C@@H](O[C@]2([2H])O[C@]([2H])(C([2H])([2H])O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2,6-dideuterio-2-[(2R,3S,4R,5R)-2,6-dideuterio-2-[dideuterio(hydroxy)methyl]-4,5,6-trihydroxyoxan-3-yl]oxy-6-[dideuterio(hydroxy)methyl]oxane-3,4,5-triol?
The InChIKey is GUBGYTABKSRVRQ-JESBVUMCSA-N. The full InChI is InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1/i1D2,2D2,3D,4D,11D,12D.
What are the key properties of (2S,3R,4S,5S,6R)-2,6-dideuterio-2-[(2R,3S,4R,5R)-2,6-dideuterio-2-[dideuterio(hydroxy)methyl]-4,5,6-trihydroxyoxan-3-yl]oxy-6-[dideuterio(hydroxy)methyl]oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2,6-dideuterio-2-[(2R,3S,4R,5R)-2,6-dideuterio-2-[dideuterio(hydroxy)methyl]-4,5,6-trihydroxyoxan-3-yl]oxy-6-[dideuterio(hydroxy)methyl]oxane-3,4,5-triol has a molecular weight of 350.35 g/mol, XLogP of -5.40, 4 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2,6-dideuterio-2-[(2R,3S,4R,5R)-2,6-dideuterio-2-[dideuterio(hydroxy)methyl]-4,5,6-trihydroxyoxan-3-yl]oxy-6-[dideuterio(hydroxy)methyl]oxane-3,4,5-triol is sourced from PubChem (CID 101446816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).