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

C28H31NO10S — CID 67746700

IUPAC[(2R,3R,5R,6R)-3,5-diacetyloxy-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OCCc2cn(S(=O)(=O)c3ccccc3)c3ccccc23)[C@H](OC(C)=O)C[C@H]1OC(C)=O
InChIInChI=1S/C28H31NO10S/c1-18(30)36-17-27-25(37-19(2)31)15-26(38-20(3)32)28(39-27)35-14-13-21-16-29(24-12-8-7-11-23(21)24)40(33,34)22-9-5-4-6-10-22/h4-12,16,25-28H,13-15,17H2,1-3H3/t25-,26-,27-,28-/m1/s1
InChIKeyRXKLIXXNUHRHME-BIYDSLDMSA-N
MW573.62 g/mol
LogP2.98
Rot. Bonds10

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

[(2R,3R,5R,6R)-3,5-diacetyloxy-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]oxan-2-yl]methyl acetate (PubChem CID 67746700) has the molecular formula C28H31NO10S and a molecular weight of 573.62 g/mol. Its IUPAC name is [(2R,3R,5R,6R)-3,5-diacetyloxy-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,5R,6R)-3,5-diacetyloxy-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]oxan-2-yl]methyl acetate
PubChem CID67746700
Molecular FormulaC28H31NO10S
Molecular Weight573.62 g/mol
Exact Mass573.17
IUPAC Name[(2R,3R,5R,6R)-3,5-diacetyloxy-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OCCc2cn(S(=O)(=O)c3ccccc3)c3ccccc23)[C@H](OC(C)=O)C[C@H]1OC(C)=O
InChIInChI=1S/C28H31NO10S/c1-18(30)36-17-27-25(37-19(2)31)15-26(38-20(3)32)28(39-27)35-14-13-21-16-29(24-12-8-7-11-23(21)24)40(33,34)22-9-5-4-6-10-22/h4-12,16,25-28H,13-15,17H2,1-3H3/t25-,26-,27-,28-/m1/s1
InChIKeyRXKLIXXNUHRHME-BIYDSLDMSA-N
XLogP2.98
TPSA136.43 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.62
LogP ≤ 52.98
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)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-3,5-bis(phenylmethoxy)oxan-2-yl]methanol
CID 70223996
[(2R,3S,5S,6S)-3,5-diacetyloxy-5-[1-(benzenesulfonyl)indol-3-yl]-6-ethoxyoxan-2-yl]methyl acetate
CID 67656341
[(2S,3S,4R,5R,6S)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-3,4-bis(phenylmethoxy)-5-tri(propan-2-yl)silyloxyoxan-2-yl]methanol
CID 10629152
5-[[(2R,3R,4S,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)-3-(pyridin-4-ylmethoxy)oxan-2-yl]methoxy]pentan-1-amine
CID 10941827
(2S,3R,4S,5S,6S)-6-(5-azidopentoxymethyl)-2-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)oxan-3-ol
CID 10818871
5-[[(2R,3R,4S,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-3-[(6-fluoro-3-pyridinyl)methoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]pentan-1-amine
CID 11115529
(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)-3-benzylindole
CID 86142945
4-[1-(benzenesulfonyl)indol-3-yl]-2-methylbut-2-enal
CID 90046192
tert-butyl-dimethyl-[2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethoxy]silane
CID 11453175
[(2R,3S,4R,5S,6R)-3,4,6-triacetyloxy-5-[(R)-acetyloxy(phenyl)methyl]oxan-2-yl]methyl acetate
CID 10719502
1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carboxylic acid
CID 11283251

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R,6R)-3,5-diacetyloxy-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,5R,6R)-3,5-diacetyloxy-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]oxan-2-yl]methyl acetate (CID 67746700) is [(2R,3R,5R,6R)-3,5-diacetyloxy-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,5R,6R)-3,5-diacetyloxy-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,5R,6R)-3,5-diacetyloxy-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OCCc2cn(S(=O)(=O)c3ccccc3)c3ccccc23)[C@H](OC(C)=O)C[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,5R,6R)-3,5-diacetyloxy-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]oxan-2-yl]methyl acetate?
The InChIKey is RXKLIXXNUHRHME-BIYDSLDMSA-N. The full InChI is InChI=1S/C28H31NO10S/c1-18(30)36-17-27-25(37-19(2)31)15-26(38-20(3)32)28(39-27)35-14-13-21-16-29(24-12-8-7-11-23(21)24)40(33,34)22-9-5-4-6-10-22/h4-12,16,25-28H,13-15,17H2,1-3H3/t25-,26-,27-,28-/m1/s1.
What are the key properties of [(2R,3R,5R,6R)-3,5-diacetyloxy-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]oxan-2-yl]methyl acetate?
[(2R,3R,5R,6R)-3,5-diacetyloxy-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]oxan-2-yl]methyl acetate has a molecular weight of 573.62 g/mol, XLogP of 2.98, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R,6R)-3,5-diacetyloxy-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 67746700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).