(2R,3R,5S,6R)-3-[2-[1-(benzenesulfonyl)indol-3-yl]ethyl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxane-2,3,5-triol

C38H43NO7SSi — CID 70224024

IUPAC(2R,3R,5S,6R)-3-[2-[1-(benzenesulfonyl)indol-3-yl]ethyl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxane-2,3,5-triol
SMILESCC(C)(C)[Si](OC[C@H]1O[C@@H](O)[C@@](O)(CCc2cn(S(=O)(=O)c3ccccc3)c3ccccc23)C[C@@H]1O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H43NO7SSi/c1-37(2,3)48(30-17-9-5-10-18-30,31-19-11-6-12-20-31)45-27-35-34(40)25-38(42,36(41)46-35)24-23-28-26-39(33-22-14-13-21-32(28)33)47(43,44)29-15-7-4-8-16-29/h4-22,26,34-36,40-42H,23-25,27H2,1-3H3/t34-,35+,36+,38+/m0/s1
InChIKeyGAPSGOUSXXBINL-OSSKGYPSSA-N
MW685.92 g/mol
LogP4.59
Rot. Bonds10

About (2R,3R,5S,6R)-3-[2-[1-(benzenesulfonyl)indol-3-yl]ethyl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxane-2,3,5-triol

(2R,3R,5S,6R)-3-[2-[1-(benzenesulfonyl)indol-3-yl]ethyl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxane-2,3,5-triol (PubChem CID 70224024) has the molecular formula C38H43NO7SSi and a molecular weight of 685.92 g/mol. Its IUPAC name is (2R,3R,5S,6R)-3-[2-[1-(benzenesulfonyl)indol-3-yl]ethyl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxane-2,3,5-triol.

Molecular Properties

Compound Name(2R,3R,5S,6R)-3-[2-[1-(benzenesulfonyl)indol-3-yl]ethyl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxane-2,3,5-triol
PubChem CID70224024
Molecular FormulaC38H43NO7SSi
Molecular Weight685.92 g/mol
Exact Mass685.25
IUPAC Name(2R,3R,5S,6R)-3-[2-[1-(benzenesulfonyl)indol-3-yl]ethyl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxane-2,3,5-triol
SMILESCC(C)(C)[Si](OC[C@H]1O[C@@H](O)[C@@](O)(CCc2cn(S(=O)(=O)c3ccccc3)c3ccccc23)C[C@@H]1O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H43NO7SSi/c1-37(2,3)48(30-17-9-5-10-18-30,31-19-11-6-12-20-31)45-27-35-34(40)25-38(42,36(41)46-35)24-23-28-26-39(33-22-14-13-21-32(28)33)47(43,44)29-15-7-4-8-16-29/h4-22,26,34-36,40-42H,23-25,27H2,1-3H3/t34-,35+,36+,38+/m0/s1
InChIKeyGAPSGOUSXXBINL-OSSKGYPSSA-N
XLogP4.59
TPSA118.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.92
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3R,5S,6R)-3-[2-[1-(benzenesulfonyl)indol-3-yl]ethyl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxane-2,3,5-triol with MolForge

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Related Compounds

tert-butyl-dimethyl-[2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethoxy]silane
CID 11453175
[(2R,3S)-3-(benzenesulfonyl)oxiran-2-yl]methoxy-tert-butyl-diphenylsilane
CID 11762183
1-(benzenesulfonyl)-3-benzylindole
CID 86142945
(3aR,6R,6aR)-4-[1-(benzenesulfonyl)benzimidazol-2-yl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol
CID 11814459
[(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
(3aR,4R,6R,6aR)-4-(benzenesulfonylmethyl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol
CID 11146295
(2R,3R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2-hydroxypropan-2-yloxy)oxolan-3-ol
CID 144948924
tert-butyl-[[(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylazetidin-2-yl]methoxy]-diphenylsilane
CID 59052953
(1R,4R,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxabicyclo[3.1.0]hexan-2-ol
CID 10571070
(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxyoxane-3,4,5-triol
CID 11059112
(2S,3R,4R,5S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxyoxane-3,4,5-triol
CID 124925214
(1S,2R,4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxabicyclo[3.1.0]hexan-2-ol
CID 101017191

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S,6R)-3-[2-[1-(benzenesulfonyl)indol-3-yl]ethyl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxane-2,3,5-triol?
The IUPAC name of (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) is (2R,3R,5S,6R)-3-[2-[1-(benzenesulfonyl)indol-3-yl]ethyl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxane-2,3,5-triol.
What is the SMILES notation for (2R,3R,5S,6R)-3-[2-[1-(benzenesulfonyl)indol-3-yl]ethyl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxane-2,3,5-triol?
The canonical SMILES for (2R,3R,5S,6R)-3-[2-[1-(benzenesulfonyl)indol-3-yl]ethyl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxane-2,3,5-triol is CC(C)(C)[Si](OC[C@H]1O[C@@H](O)[C@@](O)(CCc2cn(S(=O)(=O)c3ccccc3)c3ccccc23)C[C@@H]1O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R,3R,5S,6R)-3-[2-[1-(benzenesulfonyl)indol-3-yl]ethyl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxane-2,3,5-triol?
The InChIKey is GAPSGOUSXXBINL-OSSKGYPSSA-N. The full InChI is InChI=1S/C38H43NO7SSi/c1-37(2,3)48(30-17-9-5-10-18-30,31-19-11-6-12-20-31)45-27-35-34(40)25-38(42,36(41)46-35)24-23-28-26-39(33-22-14-13-21-32(28)33)47(43,44)29-15-7-4-8-16-29/h4-22,26,34-36,40-42H,23-25,27H2,1-3H3/t34-,35+,36+,38+/m0/s1.
What are the key properties of (2R,3R,5S,6R)-3-[2-[1-(benzenesulfonyl)indol-3-yl]ethyl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxane-2,3,5-triol?
(2R,3R,5S,6R)-3-[2-[1-(benzenesulfonyl)indol-3-yl]ethyl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxane-2,3,5-triol has a molecular weight of 685.92 g/mol, XLogP of 4.59, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S,6R)-3-[2-[1-(benzenesulfonyl)indol-3-yl]ethyl]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxane-2,3,5-triol is sourced from PubChem (CID 70224024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).