[(2R,3S,5S,6S)-3,5-diacetyloxy-5-[1-(benzenesulfonyl)indol-3-yl]-6-ethoxyoxan-2-yl]methyl acetate

C28H31NO10S — CID 67656341

IUPAC[(2R,3S,5S,6S)-3,5-diacetyloxy-5-[1-(benzenesulfonyl)indol-3-yl]-6-ethoxyoxan-2-yl]methyl acetate
SMILESCCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)C[C@]1(OC(C)=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C28H31NO10S/c1-5-35-27-28(39-20(4)32,15-25(37-19(3)31)26(38-27)17-36-18(2)30)23-16-29(24-14-10-9-13-22(23)24)40(33,34)21-11-7-6-8-12-21/h6-14,16,25-27H,5,15,17H2,1-4H3/t25-,26+,27-,28-/m0/s1
InChIKeyPHXOKGXHJLMOIP-PUHABZHSSA-N
MW573.62 g/mol
LogP3.28
Rot. Bonds9

About [(2R,3S,5S,6S)-3,5-diacetyloxy-5-[1-(benzenesulfonyl)indol-3-yl]-6-ethoxyoxan-2-yl]methyl acetate

[(2R,3S,5S,6S)-3,5-diacetyloxy-5-[1-(benzenesulfonyl)indol-3-yl]-6-ethoxyoxan-2-yl]methyl acetate (PubChem CID 67656341) has the molecular formula C28H31NO10S and a molecular weight of 573.62 g/mol. Its IUPAC name is [(2R,3S,5S,6S)-3,5-diacetyloxy-5-[1-(benzenesulfonyl)indol-3-yl]-6-ethoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,5S,6S)-3,5-diacetyloxy-5-[1-(benzenesulfonyl)indol-3-yl]-6-ethoxyoxan-2-yl]methyl acetate
PubChem CID67656341
Molecular FormulaC28H31NO10S
Molecular Weight573.62 g/mol
Exact Mass573.17
IUPAC Name[(2R,3S,5S,6S)-3,5-diacetyloxy-5-[1-(benzenesulfonyl)indol-3-yl]-6-ethoxyoxan-2-yl]methyl acetate
SMILESCCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)C[C@]1(OC(C)=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C28H31NO10S/c1-5-35-27-28(39-20(4)32,15-25(37-19(3)31)26(38-27)17-36-18(2)30)23-16-29(24-14-10-9-13-22(23)24)40(33,34)21-11-7-6-8-12-21/h6-14,16,25-27H,5,15,17H2,1-4H3/t25-,26+,27-,28-/m0/s1
InChIKeyPHXOKGXHJLMOIP-PUHABZHSSA-N
XLogP3.28
TPSA136.43 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.62
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,5R,6R)-3,5-diacetyloxy-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]oxan-2-yl]methyl acetate
CID 67746700
1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carboxylic acid
CID 11283251
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(benzylsulfonylmethyl)oxolan-2-yl]methyl acetate
CID 101378190
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(benzylsulfonylmethyl)oxolan-2-yl]methyl acetate
CID 101378192
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2,5-dioxo-1-(phenylmethoxymethyl)pyrrol-3-yl]indol-1-yl]oxan-2-yl]methyl acetate
CID 10865898
[(2S,3R,4S,5R)-3,4-diacetyloxy-5-phenylselanyloxolan-2-yl]methyl acetate
CID 10693172
1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-2-en-1-one
CID 14061753
(2R,3R,5S,6R)-3-[2-[1-(benzenesulfonyl)indol-3-yl]ethyl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxane-2,3,5-triol
CID 70224024
1-(benzenesulfonyl)indole-3-carboxylate
CID 6932015
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
[(3S,4R,5R)-2-acetyloxy-5-(acetyloxymethyl)-4-fluoro-3-methyloxolan-3-yl] benzoate
CID 90246566
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-bromophenyl)sulfonyl-5-fluoro-2,6-dioxopyrimidin-1-yl]oxan-2-yl]methyl acetate
CID 10604568

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S,6S)-3,5-diacetyloxy-5-[1-(benzenesulfonyl)indol-3-yl]-6-ethoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,5S,6S)-3,5-diacetyloxy-5-[1-(benzenesulfonyl)indol-3-yl]-6-ethoxyoxan-2-yl]methyl acetate (CID 67656341) is [(2R,3S,5S,6S)-3,5-diacetyloxy-5-[1-(benzenesulfonyl)indol-3-yl]-6-ethoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,5S,6S)-3,5-diacetyloxy-5-[1-(benzenesulfonyl)indol-3-yl]-6-ethoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,5S,6S)-3,5-diacetyloxy-5-[1-(benzenesulfonyl)indol-3-yl]-6-ethoxyoxan-2-yl]methyl acetate is CCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)C[C@]1(OC(C)=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of [(2R,3S,5S,6S)-3,5-diacetyloxy-5-[1-(benzenesulfonyl)indol-3-yl]-6-ethoxyoxan-2-yl]methyl acetate?
The InChIKey is PHXOKGXHJLMOIP-PUHABZHSSA-N. The full InChI is InChI=1S/C28H31NO10S/c1-5-35-27-28(39-20(4)32,15-25(37-19(3)31)26(38-27)17-36-18(2)30)23-16-29(24-14-10-9-13-22(23)24)40(33,34)21-11-7-6-8-12-21/h6-14,16,25-27H,5,15,17H2,1-4H3/t25-,26+,27-,28-/m0/s1.
What are the key properties of [(2R,3S,5S,6S)-3,5-diacetyloxy-5-[1-(benzenesulfonyl)indol-3-yl]-6-ethoxyoxan-2-yl]methyl acetate?
[(2R,3S,5S,6S)-3,5-diacetyloxy-5-[1-(benzenesulfonyl)indol-3-yl]-6-ethoxyoxan-2-yl]methyl acetate has a molecular weight of 573.62 g/mol, XLogP of 3.28, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5S,6S)-3,5-diacetyloxy-5-[1-(benzenesulfonyl)indol-3-yl]-6-ethoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 67656341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).