[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2,5,6-trichloro-3-cyanoindol-1-yl)oxolan-2-yl]methyl acetate

C16H13Cl3N2O5 — CID 3012587

IUPAC[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2,5,6-trichloro-3-cyanoindol-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2c(Cl)c(C#N)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H13Cl3N2O5/c1-6(22)25-5-12-13(23)14(24)16(26-12)21-11-3-10(18)9(17)2-7(11)8(4-20)15(21)19/h2-3,12-14,16,23-24H,5H2,1H3/t12-,13-,14-,16-/m1/s1
InChIKeyIFPYNYPXPXLNMN-IXYNUQLISA-N
MW419.65 g/mol
LogP2.66
Rot. Bonds3

About [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2,5,6-trichloro-3-cyanoindol-1-yl)oxolan-2-yl]methyl acetate

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2,5,6-trichloro-3-cyanoindol-1-yl)oxolan-2-yl]methyl acetate (PubChem CID 3012587) has the molecular formula C16H13Cl3N2O5 and a molecular weight of 419.65 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2,5,6-trichloro-3-cyanoindol-1-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2,5,6-trichloro-3-cyanoindol-1-yl)oxolan-2-yl]methyl acetate
PubChem CID3012587
Molecular FormulaC16H13Cl3N2O5
Molecular Weight419.65 g/mol
Exact Mass417.99
IUPAC Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2,5,6-trichloro-3-cyanoindol-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2c(Cl)c(C#N)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H13Cl3N2O5/c1-6(22)25-5-12-13(23)14(24)16(26-12)21-11-3-10(18)9(17)2-7(11)8(4-20)15(21)19/h2-3,12-14,16,23-24H,5H2,1H3/t12-,13-,14-,16-/m1/s1
InChIKeyIFPYNYPXPXLNMN-IXYNUQLISA-N
XLogP2.66
TPSA104.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.65
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2,5,6-trichloro-3-cyanoindol-1-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2,5,6-trichloro-3-cyanoindol-1-yl)oxolan-2-yl]methyl acetate (CID 3012587) is [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2,5,6-trichloro-3-cyanoindol-1-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2,5,6-trichloro-3-cyanoindol-1-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2,5,6-trichloro-3-cyanoindol-1-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2c(Cl)c(C#N)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2,5,6-trichloro-3-cyanoindol-1-yl)oxolan-2-yl]methyl acetate?
The InChIKey is IFPYNYPXPXLNMN-IXYNUQLISA-N. The full InChI is InChI=1S/C16H13Cl3N2O5/c1-6(22)25-5-12-13(23)14(24)16(26-12)21-11-3-10(18)9(17)2-7(11)8(4-20)15(21)19/h2-3,12-14,16,23-24H,5H2,1H3/t12-,13-,14-,16-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2,5,6-trichloro-3-cyanoindol-1-yl)oxolan-2-yl]methyl acetate?
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2,5,6-trichloro-3-cyanoindol-1-yl)oxolan-2-yl]methyl acetate has a molecular weight of 419.65 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2,5,6-trichloro-3-cyanoindol-1-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 3012587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).