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

C13H12Cl3NO4 — CID 11501237

IUPAC(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1H-indol-3-yl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](c2c(Cl)[nH]c3cc(Cl)c(Cl)cc23)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H12Cl3NO4/c14-5-1-4-7(2-6(5)15)17-13(16)9(4)12-11(20)10(19)8(3-18)21-12/h1-2,8,10-12,17-20H,3H2/t8-,10-,11-,12+/m1/s1
InChIKeyCIVPFLSXCJEUKP-HKWIRBFKSA-N
MW352.60 g/mol
LogP2.28
Rot. Bonds2

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

(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1H-indol-3-yl)oxolane-3,4-diol (PubChem CID 11501237) has the molecular formula C13H12Cl3NO4 and a molecular weight of 352.60 g/mol. Its IUPAC name is (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1H-indol-3-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1H-indol-3-yl)oxolane-3,4-diol
PubChem CID11501237
Molecular FormulaC13H12Cl3NO4
Molecular Weight352.60 g/mol
Exact Mass350.98
IUPAC Name(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1H-indol-3-yl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](c2c(Cl)[nH]c3cc(Cl)c(Cl)cc23)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H12Cl3NO4/c14-5-1-4-7(2-6(5)15)17-13(16)9(4)12-11(20)10(19)8(3-18)21-12/h1-2,8,10-12,17-20H,3H2/t8-,10-,11-,12+/m1/s1
InChIKeyCIVPFLSXCJEUKP-HKWIRBFKSA-N
XLogP2.28
TPSA85.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.60
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1H-indol-3-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1H-indol-3-yl)oxolane-3,4-diol (CID 11501237) is (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1H-indol-3-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1H-indol-3-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1H-indol-3-yl)oxolane-3,4-diol is OC[C@H]1O[C@@H](c2c(Cl)[nH]c3cc(Cl)c(Cl)cc23)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1H-indol-3-yl)oxolane-3,4-diol?
The InChIKey is CIVPFLSXCJEUKP-HKWIRBFKSA-N. The full InChI is InChI=1S/C13H12Cl3NO4/c14-5-1-4-7(2-6(5)15)17-13(16)9(4)12-11(20)10(19)8(3-18)21-12/h1-2,8,10-12,17-20H,3H2/t8-,10-,11-,12+/m1/s1.
What are the key properties of (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1H-indol-3-yl)oxolane-3,4-diol?
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1H-indol-3-yl)oxolane-3,4-diol has a molecular weight of 352.60 g/mol, XLogP of 2.28, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1H-indol-3-yl)oxolane-3,4-diol is sourced from PubChem (CID 11501237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).