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

C18H18Cl3NO6 — CID 141114602

IUPAC[(2R,3S,4R)-3,4-dihydroxy-5-(2,5,6-trichloro-3-formylindol-1-yl)oxolan-2-yl]methyl 2-deuteriobutanoate
SMILES[2H]C(CC)C(=O)OC[C@H]1OC(n2c(Cl)c(C=O)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H18Cl3NO6/c1-2-3-14(24)27-7-13-15(25)16(26)18(28-13)22-12-5-11(20)10(19)4-8(12)9(6-23)17(22)21/h4-6,13,15-16,18,25-26H,2-3,7H2,1H3/t13-,15-,16-,18?/m1/s1/i3D/t3?,13-,15-,16-,18?
InChIKeyZRHXENMBXGMLQR-PNXAALFKSA-N
MW451.71 g/mol
LogP3.38
Rot. Bonds6

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

[(2R,3S,4R)-3,4-dihydroxy-5-(2,5,6-trichloro-3-formylindol-1-yl)oxolan-2-yl]methyl 2-deuteriobutanoate (PubChem CID 141114602) has the molecular formula C18H18Cl3NO6 and a molecular weight of 451.71 g/mol. Its IUPAC name is [(2R,3S,4R)-3,4-dihydroxy-5-(2,5,6-trichloro-3-formylindol-1-yl)oxolan-2-yl]methyl 2-deuteriobutanoate.

Molecular Properties

Compound Name[(2R,3S,4R)-3,4-dihydroxy-5-(2,5,6-trichloro-3-formylindol-1-yl)oxolan-2-yl]methyl 2-deuteriobutanoate
PubChem CID141114602
Molecular FormulaC18H18Cl3NO6
Molecular Weight451.71 g/mol
Exact Mass450.03
IUPAC Name[(2R,3S,4R)-3,4-dihydroxy-5-(2,5,6-trichloro-3-formylindol-1-yl)oxolan-2-yl]methyl 2-deuteriobutanoate
SMILES[2H]C(CC)C(=O)OC[C@H]1OC(n2c(Cl)c(C=O)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H18Cl3NO6/c1-2-3-14(24)27-7-13-15(25)16(26)18(28-13)22-12-5-11(20)10(19)4-8(12)9(6-23)17(22)21/h4-6,13,15-16,18,25-26H,2-3,7H2,1H3/t13-,15-,16-,18?/m1/s1/i3D/t3?,13-,15-,16-,18?
InChIKeyZRHXENMBXGMLQR-PNXAALFKSA-N
XLogP3.38
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.71
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2,5,6-trichloro-3-formylindol-1-yl)oxolan-2-yl]methyl acetate
CID 3012567
N-[(E)-[2,5,6-trichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]methylideneamino]acetamide
CID 46877281
2,5,6-trichloro-1-[(4R,6S)-6-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]indole-3-carbaldehyde
CID 88544557
(2R,5R)-2-(hydroxymethyl)-5-[2,5,6-trichloro-3-(2,2-dimethoxyethyl)indol-1-yl]oxolane-3,4-diol
CID 67990838
[(2R,3S,4R,5R)-5-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-pyrrolidine-2-carboxylate
CID 11456255
[(2R,3S,4R,5R)-5-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 11467618
(2R,3S,4R,5R)-2-(butoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
CID 516052
[(2R,3S,4S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butanoate
CID 25016386
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl oct-4-enoate
CID 90975610
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iodopyrimidine-2,4-dione;[(2R,3R,5R)-3,4-dihydroxy-5-(6-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 159464581
2,5,6-trichloro-1-(2-methylpropyl)indole-3-carbaldehyde
CID 82269567
[(2R,3R,4R,5R)-5-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl acetate
CID 10551166

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-3,4-dihydroxy-5-(2,5,6-trichloro-3-formylindol-1-yl)oxolan-2-yl]methyl 2-deuteriobutanoate?
The IUPAC name of [(2R,3S,4R)-3,4-dihydroxy-5-(2,5,6-trichloro-3-formylindol-1-yl)oxolan-2-yl]methyl 2-deuteriobutanoate (CID 141114602) is [(2R,3S,4R)-3,4-dihydroxy-5-(2,5,6-trichloro-3-formylindol-1-yl)oxolan-2-yl]methyl 2-deuteriobutanoate.
What is the SMILES notation for [(2R,3S,4R)-3,4-dihydroxy-5-(2,5,6-trichloro-3-formylindol-1-yl)oxolan-2-yl]methyl 2-deuteriobutanoate?
The canonical SMILES for [(2R,3S,4R)-3,4-dihydroxy-5-(2,5,6-trichloro-3-formylindol-1-yl)oxolan-2-yl]methyl 2-deuteriobutanoate is [2H]C(CC)C(=O)OC[C@H]1OC(n2c(Cl)c(C=O)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R)-3,4-dihydroxy-5-(2,5,6-trichloro-3-formylindol-1-yl)oxolan-2-yl]methyl 2-deuteriobutanoate?
The InChIKey is ZRHXENMBXGMLQR-PNXAALFKSA-N. The full InChI is InChI=1S/C18H18Cl3NO6/c1-2-3-14(24)27-7-13-15(25)16(26)18(28-13)22-12-5-11(20)10(19)4-8(12)9(6-23)17(22)21/h4-6,13,15-16,18,25-26H,2-3,7H2,1H3/t13-,15-,16-,18?/m1/s1/i3D/t3?,13-,15-,16-,18?.
What are the key properties of [(2R,3S,4R)-3,4-dihydroxy-5-(2,5,6-trichloro-3-formylindol-1-yl)oxolan-2-yl]methyl 2-deuteriobutanoate?
[(2R,3S,4R)-3,4-dihydroxy-5-(2,5,6-trichloro-3-formylindol-1-yl)oxolan-2-yl]methyl 2-deuteriobutanoate has a molecular weight of 451.71 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-3,4-dihydroxy-5-(2,5,6-trichloro-3-formylindol-1-yl)oxolan-2-yl]methyl 2-deuteriobutanoate is sourced from PubChem (CID 141114602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).