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

C13H11Cl3INO4 — CID 3012582

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichloro-3-iodoindol-1-yl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2c(Cl)c(I)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H11Cl3INO4/c14-5-1-4-7(2-6(5)15)18(12(16)9(4)17)13-11(21)10(20)8(3-19)22-13/h1-2,8,10-11,13,19-21H,3H2/t8-,10-,11-,13-/m1/s1
InChIKeyOZNVNUAXZMUVAK-UORFTKCHSA-N
MW478.50 g/mol
LogP2.82
Rot. Bonds2

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

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichloro-3-iodoindol-1-yl)oxolane-3,4-diol (PubChem CID 3012582) has the molecular formula C13H11Cl3INO4 and a molecular weight of 478.50 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichloro-3-iodoindol-1-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichloro-3-iodoindol-1-yl)oxolane-3,4-diol
PubChem CID3012582
Molecular FormulaC13H11Cl3INO4
Molecular Weight478.50 g/mol
Exact Mass476.88
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichloro-3-iodoindol-1-yl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2c(Cl)c(I)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H11Cl3INO4/c14-5-1-4-7(2-6(5)15)18(12(16)9(4)17)13-11(21)10(20)8(3-19)22-13/h1-2,8,10-11,13,19-21H,3H2/t8-,10-,11-,13-/m1/s1
InChIKeyOZNVNUAXZMUVAK-UORFTKCHSA-N
XLogP2.82
TPSA74.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2,5,6-Trichloro-1-(4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1H-indol-3-yl]-ethanone
CID 5272619
2,5,6-trichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]indole-3-carbonitrile
CID 5273005
2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxyindole-3-carboximidamide
CID 46877261
[(2R,3S,4R)-3,4-dihydroxy-5-(2,5,6-trichloro-3-formylindol-1-yl)oxolan-2-yl]methyl acetate
CID 46877264
(2R,3S,4R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-[(E)-(dimethylhydrazinylidene)methyl]indol-1-yl]oxolane-3,4-diol
CID 46877267
2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carbonitrile
CID 46877274
2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carbaldehyde
CID 46877296
1-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]ethanone
CID 46877299
2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]indole-3-carbaldehyde
CID 46877305
2-bromo-5,6-dichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxyindole-3-carboximidamide
CID 46877315
[(2R,3S,4R)-5-(3-acetyl-2,5,6-trichloroindol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 46877318
2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]indole-3-carbonitrile
CID 46877323

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichloro-3-iodoindol-1-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichloro-3-iodoindol-1-yl)oxolane-3,4-diol (CID 3012582) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichloro-3-iodoindol-1-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichloro-3-iodoindol-1-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichloro-3-iodoindol-1-yl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2c(Cl)c(I)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichloro-3-iodoindol-1-yl)oxolane-3,4-diol?
The InChIKey is OZNVNUAXZMUVAK-UORFTKCHSA-N. The full InChI is InChI=1S/C13H11Cl3INO4/c14-5-1-4-7(2-6(5)15)18(12(16)9(4)17)13-11(21)10(20)8(3-19)22-13/h1-2,8,10-11,13,19-21H,3H2/t8-,10-,11-,13-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichloro-3-iodoindol-1-yl)oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichloro-3-iodoindol-1-yl)oxolane-3,4-diol has a molecular weight of 478.50 g/mol, XLogP of 2.82, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichloro-3-iodoindol-1-yl)oxolane-3,4-diol is sourced from PubChem (CID 3012582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).