(2R,5R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-(2,2-dimethoxyethyl)indol-1-yl]oxolane-3,4-diol

C17H20Cl3NO6 — CID 67990838

IUPAC(2R,5R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-(2,2-dimethoxyethyl)indol-1-yl]oxolane-3,4-diol
SMILESCOC(Cc1c(Cl)n([C@@H]2O[C@H](CO)C(O)C2O)c2cc(Cl)c(Cl)cc12)OC
InChIInChI=1S/C17H20Cl3NO6/c1-25-13(26-2)4-8-7-3-9(18)10(19)5-11(7)21(16(8)20)17-15(24)14(23)12(6-22)27-17/h3,5,12-15,17,22-24H,4,6H2,1-2H3/t12-,14?,15?,17-/m1/s1
InChIKeyARMAZDPICUHWPA-IGHZYHEGSA-N
MW440.71 g/mol
LogP2.37
Rot. Bonds6

About (2R,5R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-(2,2-dimethoxyethyl)indol-1-yl]oxolane-3,4-diol

(2R,5R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-(2,2-dimethoxyethyl)indol-1-yl]oxolane-3,4-diol (PubChem CID 67990838) has the molecular formula C17H20Cl3NO6 and a molecular weight of 440.71 g/mol. Its IUPAC name is (2R,5R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-(2,2-dimethoxyethyl)indol-1-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,5R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-(2,2-dimethoxyethyl)indol-1-yl]oxolane-3,4-diol
PubChem CID67990838
Molecular FormulaC17H20Cl3NO6
Molecular Weight440.71 g/mol
Exact Mass439.04
IUPAC Name(2R,5R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-(2,2-dimethoxyethyl)indol-1-yl]oxolane-3,4-diol
SMILESCOC(Cc1c(Cl)n([C@@H]2O[C@H](CO)C(O)C2O)c2cc(Cl)c(Cl)cc12)OC
InChIInChI=1S/C17H20Cl3NO6/c1-25-13(26-2)4-8-7-3-9(18)10(19)5-11(7)21(16(8)20)17-15(24)14(23)12(6-22)27-17/h3,5,12-15,17,22-24H,4,6H2,1-2H3/t12-,14?,15?,17-/m1/s1
InChIKeyARMAZDPICUHWPA-IGHZYHEGSA-N
XLogP2.37
TPSA93.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.71
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-(2,2-dimethoxyethyl)indol-1-yl]oxolane-3,4-diol?
The IUPAC name of (2R,5R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-(2,2-dimethoxyethyl)indol-1-yl]oxolane-3,4-diol (CID 67990838) is (2R,5R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-(2,2-dimethoxyethyl)indol-1-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,5R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-(2,2-dimethoxyethyl)indol-1-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,5R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-(2,2-dimethoxyethyl)indol-1-yl]oxolane-3,4-diol is COC(Cc1c(Cl)n([C@@H]2O[C@H](CO)C(O)C2O)c2cc(Cl)c(Cl)cc12)OC.
What is the InChIKey of (2R,5R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-(2,2-dimethoxyethyl)indol-1-yl]oxolane-3,4-diol?
The InChIKey is ARMAZDPICUHWPA-IGHZYHEGSA-N. The full InChI is InChI=1S/C17H20Cl3NO6/c1-25-13(26-2)4-8-7-3-9(18)10(19)5-11(7)21(16(8)20)17-15(24)14(23)12(6-22)27-17/h3,5,12-15,17,22-24H,4,6H2,1-2H3/t12-,14?,15?,17-/m1/s1.
What are the key properties of (2R,5R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-(2,2-dimethoxyethyl)indol-1-yl]oxolane-3,4-diol?
(2R,5R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-(2,2-dimethoxyethyl)indol-1-yl]oxolane-3,4-diol has a molecular weight of 440.71 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-(2,2-dimethoxyethyl)indol-1-yl]oxolane-3,4-diol is sourced from PubChem (CID 67990838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).