(2R,3S,4R)-2-(hydroxymethyl)-5-(2,5,6-trichloro-3-methylindol-1-yl)oxolane-3,4-diol

C14H14Cl3NO4 — CID 46877336

IUPAC(2R,3S,4R)-2-(hydroxymethyl)-5-(2,5,6-trichloro-3-methylindol-1-yl)oxolane-3,4-diol
SMILESCc1c(Cl)n(C2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C14H14Cl3NO4/c1-5-6-2-7(15)8(16)3-9(6)18(13(5)17)14-12(21)11(20)10(4-19)22-14/h2-3,10-12,14,19-21H,4H2,1H3/t10-,11-,12-,14?/m1/s1
InChIKeyDRICLRZTFTWYHP-ZXRVKKJVSA-N
MW366.63 g/mol
LogP2.52
Rot. Bonds2

About (2R,3S,4R)-2-(hydroxymethyl)-5-(2,5,6-trichloro-3-methylindol-1-yl)oxolane-3,4-diol

(2R,3S,4R)-2-(hydroxymethyl)-5-(2,5,6-trichloro-3-methylindol-1-yl)oxolane-3,4-diol (PubChem CID 46877336) has the molecular formula C14H14Cl3NO4 and a molecular weight of 366.63 g/mol. Its IUPAC name is (2R,3S,4R)-2-(hydroxymethyl)-5-(2,5,6-trichloro-3-methylindol-1-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R)-2-(hydroxymethyl)-5-(2,5,6-trichloro-3-methylindol-1-yl)oxolane-3,4-diol
PubChem CID46877336
Molecular FormulaC14H14Cl3NO4
Molecular Weight366.63 g/mol
Exact Mass365.00
IUPAC Name(2R,3S,4R)-2-(hydroxymethyl)-5-(2,5,6-trichloro-3-methylindol-1-yl)oxolane-3,4-diol
SMILESCc1c(Cl)n(C2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C14H14Cl3NO4/c1-5-6-2-7(15)8(16)3-9(6)18(13(5)17)14-12(21)11(20)10(4-19)22-14/h2-3,10-12,14,19-21H,4H2,1H3/t10-,11-,12-,14?/m1/s1
InChIKeyDRICLRZTFTWYHP-ZXRVKKJVSA-N
XLogP2.52
TPSA74.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.63
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2-(hydroxymethyl)-5-(2,5,6-trichloro-3-methylindol-1-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R)-2-(hydroxymethyl)-5-(2,5,6-trichloro-3-methylindol-1-yl)oxolane-3,4-diol (CID 46877336) is (2R,3S,4R)-2-(hydroxymethyl)-5-(2,5,6-trichloro-3-methylindol-1-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R)-2-(hydroxymethyl)-5-(2,5,6-trichloro-3-methylindol-1-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R)-2-(hydroxymethyl)-5-(2,5,6-trichloro-3-methylindol-1-yl)oxolane-3,4-diol is Cc1c(Cl)n(C2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12.
What is the InChIKey of (2R,3S,4R)-2-(hydroxymethyl)-5-(2,5,6-trichloro-3-methylindol-1-yl)oxolane-3,4-diol?
The InChIKey is DRICLRZTFTWYHP-ZXRVKKJVSA-N. The full InChI is InChI=1S/C14H14Cl3NO4/c1-5-6-2-7(15)8(16)3-9(6)18(13(5)17)14-12(21)11(20)10(4-19)22-14/h2-3,10-12,14,19-21H,4H2,1H3/t10-,11-,12-,14?/m1/s1.
What are the key properties of (2R,3S,4R)-2-(hydroxymethyl)-5-(2,5,6-trichloro-3-methylindol-1-yl)oxolane-3,4-diol?
(2R,3S,4R)-2-(hydroxymethyl)-5-(2,5,6-trichloro-3-methylindol-1-yl)oxolane-3,4-diol has a molecular weight of 366.63 g/mol, XLogP of 2.52, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2-(hydroxymethyl)-5-(2,5,6-trichloro-3-methylindol-1-yl)oxolane-3,4-diol is sourced from PubChem (CID 46877336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).