[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(5-chlorosulfonyl-2-oxoindol-3-yl)-2-hydroxyindol-1-yl]oxan-2-yl]methyl acetate

C30H27ClN2O13S — CID 135925353

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(5-chlorosulfonyl-2-oxoindol-3-yl)-2-hydroxyindol-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2c(O)c(C3=c4cc(S(=O)(=O)Cl)ccc4=NC3=O)c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C30H27ClN2O13S/c1-13(34)42-12-22-25(43-14(2)35)26(44-15(3)36)27(45-16(4)37)30(46-22)33-21-8-6-5-7-18(21)24(29(33)39)23-19-11-17(47(31,40)41)9-10-20(19)32-28(23)38/h5-11,22,25-27,30,39H,12H2,1-4H3/t22-,25-,26+,27-,30-/m1/s1
InChIKeyBPGGJAHUDFKZLV-FRLFRUAOSA-N
MW691.07 g/mol
LogP0.89
Rot. Bonds8

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(5-chlorosulfonyl-2-oxoindol-3-yl)-2-hydroxyindol-1-yl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(5-chlorosulfonyl-2-oxoindol-3-yl)-2-hydroxyindol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 135925353) has the molecular formula C30H27ClN2O13S and a molecular weight of 691.07 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(5-chlorosulfonyl-2-oxoindol-3-yl)-2-hydroxyindol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(5-chlorosulfonyl-2-oxoindol-3-yl)-2-hydroxyindol-1-yl]oxan-2-yl]methyl acetate
PubChem CID135925353
Molecular FormulaC30H27ClN2O13S
Molecular Weight691.07 g/mol
Exact Mass690.09
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(5-chlorosulfonyl-2-oxoindol-3-yl)-2-hydroxyindol-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2c(O)c(C3=c4cc(S(=O)(=O)Cl)ccc4=NC3=O)c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C30H27ClN2O13S/c1-13(34)42-12-22-25(43-14(2)35)26(44-15(3)36)27(45-16(4)37)30(46-22)33-21-8-6-5-7-18(21)24(29(33)39)23-19-11-17(47(31,40)41)9-10-20(19)32-28(23)38/h5-11,22,25-27,30,39H,12H2,1-4H3/t22-,25-,26+,27-,30-/m1/s1
InChIKeyBPGGJAHUDFKZLV-FRLFRUAOSA-N
XLogP0.89
TPSA203.16 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.07
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(5-chlorosulfonyl-2-oxoindol-3-yl)-2-hydroxyindol-1-yl]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-hydroxy-3-(2-oxopyrrolo[2,3-b]pyridin-3-yl)indol-1-yl]oxan-2-yl]methyl acetate
CID 135849814
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-bromo-2-hydroxy-3-(5-iodo-2-oxoindol-3-yl)indol-1-yl]oxan-2-yl]methyl acetate
CID 135912087
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-methoxyphenyl)-2-oxoquinolin-1-yl]oxan-2-yl]methyl acetate
CID 132507378
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(1,5-dioxo-2-benzazepin-2-yl)oxan-2-yl]methyl acetate
CID 25193345
1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carboxylic acid
CID 11283251
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(2-sulfanylidene-3H-benzimidazol-1-yl)oxan-2-yl]methyl acetate
CID 86633130
[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(2-chloro-6-oxobenzo[c]chromen-3-yl)oxyoxan-2-yl]methyl acetate
CID 95796333
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfonyloxan-2-yl]methyl acetate
CID 122389490
[(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,4R,5R)-3,4-diacetyloxy-5-(2,6-dichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate
CID 10646980
methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indol-3-yl]acetate
CID 77394145
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methyl-2,4-dioxo-1,3-oxazin-3-yl)oxolan-2-yl]methyl acetate
CID 23267368

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(5-chlorosulfonyl-2-oxoindol-3-yl)-2-hydroxyindol-1-yl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(5-chlorosulfonyl-2-oxoindol-3-yl)-2-hydroxyindol-1-yl]oxan-2-yl]methyl acetate (CID 135925353) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(5-chlorosulfonyl-2-oxoindol-3-yl)-2-hydroxyindol-1-yl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(5-chlorosulfonyl-2-oxoindol-3-yl)-2-hydroxyindol-1-yl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(5-chlorosulfonyl-2-oxoindol-3-yl)-2-hydroxyindol-1-yl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2c(O)c(C3=c4cc(S(=O)(=O)Cl)ccc4=NC3=O)c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(5-chlorosulfonyl-2-oxoindol-3-yl)-2-hydroxyindol-1-yl]oxan-2-yl]methyl acetate?
The InChIKey is BPGGJAHUDFKZLV-FRLFRUAOSA-N. The full InChI is InChI=1S/C30H27ClN2O13S/c1-13(34)42-12-22-25(43-14(2)35)26(44-15(3)36)27(45-16(4)37)30(46-22)33-21-8-6-5-7-18(21)24(29(33)39)23-19-11-17(47(31,40)41)9-10-20(19)32-28(23)38/h5-11,22,25-27,30,39H,12H2,1-4H3/t22-,25-,26+,27-,30-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(5-chlorosulfonyl-2-oxoindol-3-yl)-2-hydroxyindol-1-yl]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(5-chlorosulfonyl-2-oxoindol-3-yl)-2-hydroxyindol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 691.07 g/mol, XLogP of 0.89, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(5-chlorosulfonyl-2-oxoindol-3-yl)-2-hydroxyindol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 135925353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).