[(2R,3R,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-(4,6-dichloroindol-1-yl)oxan-2-yl]methyl 2-deuterioacetate

C22H23Cl2NO9 — CID 141233903

IUPAC[(2R,3R,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-(4,6-dichloroindol-1-yl)oxan-2-yl]methyl 2-deuterioacetate
SMILES[2H]CC(=O)OC[C@H]1OC(n2ccc3c(Cl)cc(Cl)cc32)[C@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H]
InChIInChI=1S/C22H23Cl2NO9/c1-10(26)30-9-18-19(31-11(2)27)20(32-12(3)28)21(33-13(4)29)22(34-18)25-6-5-15-16(24)7-14(23)8-17(15)25/h5-8,18-22H,9H2,1-4H3/t18-,19-,20+,21-,22?/m1/s1/i1D,2D,3D,4D
InChIKeyFULCHXIBLCGRIX-FDHIHWLSSA-N
MW520.35 g/mol
LogP3.20
Rot. Bonds10

About [(2R,3R,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-(4,6-dichloroindol-1-yl)oxan-2-yl]methyl 2-deuterioacetate

[(2R,3R,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-(4,6-dichloroindol-1-yl)oxan-2-yl]methyl 2-deuterioacetate (PubChem CID 141233903) has the molecular formula C22H23Cl2NO9 and a molecular weight of 520.35 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-(4,6-dichloroindol-1-yl)oxan-2-yl]methyl 2-deuterioacetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-(4,6-dichloroindol-1-yl)oxan-2-yl]methyl 2-deuterioacetate
PubChem CID141233903
Molecular FormulaC22H23Cl2NO9
Molecular Weight520.35 g/mol
Exact Mass519.10
IUPAC Name[(2R,3R,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-(4,6-dichloroindol-1-yl)oxan-2-yl]methyl 2-deuterioacetate
SMILES[2H]CC(=O)OC[C@H]1OC(n2ccc3c(Cl)cc(Cl)cc32)[C@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H]
InChIInChI=1S/C22H23Cl2NO9/c1-10(26)30-9-18-19(31-11(2)27)20(32-12(3)28)21(33-13(4)29)22(34-18)25-6-5-15-16(24)7-14(23)8-17(15)25/h5-8,18-22H,9H2,1-4H3/t18-,19-,20+,21-,22?/m1/s1/i1D,2D,3D,4D
InChIKeyFULCHXIBLCGRIX-FDHIHWLSSA-N
XLogP3.20
TPSA119.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.35
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5R)-6-(2-chloroindol-1-yl)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
CID 141147464
[(2R,3R,4S,5R)-6-[3-(2-chloro-4-iodophenyl)indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
CID 141147468
[(2R,3R,4S,5R)-6-[4-chloro-3-[(4-chlorophenyl)methyl]indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
CID 141233892
[(2R,3R,4R)-5-(6-chloropurin-9-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate
CID 141049959
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(1,5-dioxo-2-benzazepin-2-yl)oxan-2-yl]methyl acetate
CID 25193345
[(2R,3R,4S,5R)-6-[4-chloro-3-[[4-(difluoromethoxy)phenyl]-hydroxymethyl]indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
CID 141233930
[(2R,3R,4R)-5-[6-(4-chlorobenzoyl)purin-9-yl]-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate
CID 166453693
[(2R,3R,4R)-5-[6-(3-chlorobenzoyl)purin-9-yl]-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate
CID 166453681
[(2R,3S,4S,5R)-6-[2-chloro-4-(hydroxymethyl)phenoxy]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
CID 139829257
[3,4-diacetyloxy-5-(4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl acetate
CID 135527153
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 12896719
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,6-dichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate
CID 10646980

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-(4,6-dichloroindol-1-yl)oxan-2-yl]methyl 2-deuterioacetate?
The IUPAC name of [(2R,3R,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-(4,6-dichloroindol-1-yl)oxan-2-yl]methyl 2-deuterioacetate (CID 141233903) is [(2R,3R,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-(4,6-dichloroindol-1-yl)oxan-2-yl]methyl 2-deuterioacetate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-(4,6-dichloroindol-1-yl)oxan-2-yl]methyl 2-deuterioacetate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-(4,6-dichloroindol-1-yl)oxan-2-yl]methyl 2-deuterioacetate is [2H]CC(=O)OC[C@H]1OC(n2ccc3c(Cl)cc(Cl)cc32)[C@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H].
What is the InChIKey of [(2R,3R,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-(4,6-dichloroindol-1-yl)oxan-2-yl]methyl 2-deuterioacetate?
The InChIKey is FULCHXIBLCGRIX-FDHIHWLSSA-N. The full InChI is InChI=1S/C22H23Cl2NO9/c1-10(26)30-9-18-19(31-11(2)27)20(32-12(3)28)21(33-13(4)29)22(34-18)25-6-5-15-16(24)7-14(23)8-17(15)25/h5-8,18-22H,9H2,1-4H3/t18-,19-,20+,21-,22?/m1/s1/i1D,2D,3D,4D.
What are the key properties of [(2R,3R,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-(4,6-dichloroindol-1-yl)oxan-2-yl]methyl 2-deuterioacetate?
[(2R,3R,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-(4,6-dichloroindol-1-yl)oxan-2-yl]methyl 2-deuterioacetate has a molecular weight of 520.35 g/mol, XLogP of 3.20, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-(4,6-dichloroindol-1-yl)oxan-2-yl]methyl 2-deuterioacetate is sourced from PubChem (CID 141233903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).