(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

C13H24O10 — CID 122630586

IUPAC(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
SMILES[2H]C([2H])(O)C1([2H])O[C@@]([2H])(O[C@@]2([2H])OC([2H])(C([2H])([2H])O)[C@@]([2H])(O)[C@]([2H])(O)C2([2H])O)C([2H])(O)C([2H])(O)[C@]1([2H])C
InChIInChI=1S/C13H24O10/c1-4-5(2-14)21-12(10(19)7(4)16)23-13-11(20)9(18)8(17)6(3-15)22-13/h4-20H,2-3H2,1H3/t4-,5?,6?,7?,8-,9+,10?,11?,12+,13-/m1/s1/i2D2,3D2,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D
InChIKeyGHTDASRONRBQEL-ZOTVZYSQSA-N
MW354.41 g/mol
LogP-4.12
Rot. Bonds4

About (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

(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 (PubChem CID 122630586) has the molecular formula C13H24O10 and a molecular weight of 354.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122630586
Molecular FormulaC13H24O10
Molecular Weight354.41 g/mol
Exact Mass354.22
IUPAC Name(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
SMILES[2H]C([2H])(O)C1([2H])O[C@@]([2H])(O[C@@]2([2H])OC([2H])(C([2H])([2H])O)[C@@]([2H])(O)[C@]([2H])(O)C2([2H])O)C([2H])(O)C([2H])(O)[C@]1([2H])C
InChIInChI=1S/C13H24O10/c1-4-5(2-14)21-12(10(19)7(4)16)23-13-11(20)9(18)8(17)6(3-15)22-13/h4-20H,2-3H2,1H3/t4-,5?,6?,7?,8-,9+,10?,11?,12+,13-/m1/s1/i2D2,3D2,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D
InChIKeyGHTDASRONRBQEL-ZOTVZYSQSA-N
XLogP-4.12
TPSA169.30 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.41
LogP ≤ 5-4.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [2H]C([2H])(O)C1([2H])O[C@@]([2H])(O[C@@]2([2H])OC([2H])(C([2H])([2H])O)[C@@]([2H])(O)[C@]([2H])(O)C2([2H])O)C([2H])(O)C([2H])(O)[C@]1([2H])C.
What is the InChIKey of (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?
The InChIKey is GHTDASRONRBQEL-ZOTVZYSQSA-N. The full InChI is InChI=1S/C13H24O10/c1-4-5(2-14)21-12(10(19)7(4)16)23-13-11(20)9(18)8(17)6(3-15)22-13/h4-20H,2-3H2,1H3/t4-,5?,6?,7?,8-,9+,10?,11?,12+,13-/m1/s1/i2D2,3D2,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D.
What are the key properties of (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?
(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 has a molecular weight of 354.41 g/mol, XLogP of -4.12, 4 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 122630586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).