(2S,3S,4S,5R)-2-[chloro-[(2S,3R,4R,5R,6R)-5-chloro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-5-(hydroxymethyl)oxolane-2,3,4-triol

C12H20Cl2O9 — CID 141147711

IUPAC(2S,3S,4S,5R)-2-[chloro-[(2S,3R,4R,5R,6R)-5-chloro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-5-(hydroxymethyl)oxolane-2,3,4-triol
SMILESOC[C@H]1O[C@](O)(C(Cl)[C@H]2O[C@H](CO)[C@H](Cl)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H20Cl2O9/c13-5-3(1-15)22-9(8(19)7(5)18)10(14)12(21)11(20)6(17)4(2-16)23-12/h3-11,15-21H,1-2H2/t3-,4-,5+,6-,7+,8-,9+,10?,11+,12-/m1/s1
InChIKeyDMSHUEIHNGFIBY-WNTJFDBBSA-N
MW379.19 g/mol
LogP-3.52
Rot. Bonds4

About (2S,3S,4S,5R)-2-[chloro-[(2S,3R,4R,5R,6R)-5-chloro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-5-(hydroxymethyl)oxolane-2,3,4-triol

(2S,3S,4S,5R)-2-[chloro-[(2S,3R,4R,5R,6R)-5-chloro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-5-(hydroxymethyl)oxolane-2,3,4-triol (PubChem CID 141147711) has the molecular formula C12H20Cl2O9 and a molecular weight of 379.19 g/mol. Its IUPAC name is (2S,3S,4S,5R)-2-[chloro-[(2S,3R,4R,5R,6R)-5-chloro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-5-(hydroxymethyl)oxolane-2,3,4-triol.

Molecular Properties

Compound Name(2S,3S,4S,5R)-2-[chloro-[(2S,3R,4R,5R,6R)-5-chloro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-5-(hydroxymethyl)oxolane-2,3,4-triol
PubChem CID141147711
Molecular FormulaC12H20Cl2O9
Molecular Weight379.19 g/mol
Exact Mass378.05
IUPAC Name(2S,3S,4S,5R)-2-[chloro-[(2S,3R,4R,5R,6R)-5-chloro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-5-(hydroxymethyl)oxolane-2,3,4-triol
SMILESOC[C@H]1O[C@](O)(C(Cl)[C@H]2O[C@H](CO)[C@H](Cl)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H20Cl2O9/c13-5-3(1-15)22-9(8(19)7(5)18)10(14)12(21)11(20)6(17)4(2-16)23-12/h3-11,15-21H,1-2H2/t3-,4-,5+,6-,7+,8-,9+,10?,11+,12-/m1/s1
InChIKeyDMSHUEIHNGFIBY-WNTJFDBBSA-N
XLogP-3.52
TPSA160.07 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.19
LogP ≤ 5-3.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2S,3S,4S,5R)-2-[chloro-[(2S,3R,4R,5R,6R)-5-chloro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-5-(hydroxymethyl)oxolane-2,3,4-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-2-[chloro-[(2S,3R,4R,5R,6R)-5-chloro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-5-(hydroxymethyl)oxolane-2,3,4-triol?
The IUPAC name of (2S,3S,4S,5R)-2-[chloro-[(2S,3R,4R,5R,6R)-5-chloro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-5-(hydroxymethyl)oxolane-2,3,4-triol (CID 141147711) is (2S,3S,4S,5R)-2-[chloro-[(2S,3R,4R,5R,6R)-5-chloro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-5-(hydroxymethyl)oxolane-2,3,4-triol.
What is the SMILES notation for (2S,3S,4S,5R)-2-[chloro-[(2S,3R,4R,5R,6R)-5-chloro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-5-(hydroxymethyl)oxolane-2,3,4-triol?
The canonical SMILES for (2S,3S,4S,5R)-2-[chloro-[(2S,3R,4R,5R,6R)-5-chloro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-5-(hydroxymethyl)oxolane-2,3,4-triol is OC[C@H]1O[C@](O)(C(Cl)[C@H]2O[C@H](CO)[C@H](Cl)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-2-[chloro-[(2S,3R,4R,5R,6R)-5-chloro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-5-(hydroxymethyl)oxolane-2,3,4-triol?
The InChIKey is DMSHUEIHNGFIBY-WNTJFDBBSA-N. The full InChI is InChI=1S/C12H20Cl2O9/c13-5-3(1-15)22-9(8(19)7(5)18)10(14)12(21)11(20)6(17)4(2-16)23-12/h3-11,15-21H,1-2H2/t3-,4-,5+,6-,7+,8-,9+,10?,11+,12-/m1/s1.
What are the key properties of (2S,3S,4S,5R)-2-[chloro-[(2S,3R,4R,5R,6R)-5-chloro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-5-(hydroxymethyl)oxolane-2,3,4-triol?
(2S,3S,4S,5R)-2-[chloro-[(2S,3R,4R,5R,6R)-5-chloro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-5-(hydroxymethyl)oxolane-2,3,4-triol has a molecular weight of 379.19 g/mol, XLogP of -3.52, 4 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-2-[chloro-[(2S,3R,4R,5R,6R)-5-chloro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-5-(hydroxymethyl)oxolane-2,3,4-triol is sourced from PubChem (CID 141147711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).