(3R,3aR,5S,7S,7aS)-7-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-ol

C30H36O6SSi — CID 10951787

IUPAC(3R,3aR,5S,7S,7aS)-7-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-ol
SMILESCC(C)(C)[Si](OC[C@@H]1C[C@H](S(=O)(=O)c2ccccc2)[C@H]2OC[C@@H](O)[C@H]2O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H36O6SSi/c1-30(2,3)38(24-15-9-5-10-16-24,25-17-11-6-12-18-25)35-20-22-19-27(29-28(36-22)26(31)21-34-29)37(32,33)23-13-7-4-8-14-23/h4-18,22,26-29,31H,19-21H2,1-3H3/t22-,26+,27-,28+,29+/m0/s1
InChIKeyURSXHMPJPADLQR-CTWGYRKFSA-N
MW552.77 g/mol
LogP3.32
Rot. Bonds7

About (3R,3aR,5S,7S,7aS)-7-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-ol

(3R,3aR,5S,7S,7aS)-7-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-ol (PubChem CID 10951787) has the molecular formula C30H36O6SSi and a molecular weight of 552.77 g/mol. Its IUPAC name is (3R,3aR,5S,7S,7aS)-7-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-ol.

Molecular Properties

Compound Name(3R,3aR,5S,7S,7aS)-7-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-ol
PubChem CID10951787
Molecular FormulaC30H36O6SSi
Molecular Weight552.77 g/mol
Exact Mass552.20
IUPAC Name(3R,3aR,5S,7S,7aS)-7-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-ol
SMILESCC(C)(C)[Si](OC[C@@H]1C[C@H](S(=O)(=O)c2ccccc2)[C@H]2OC[C@@H](O)[C@H]2O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H36O6SSi/c1-30(2,3)38(24-15-9-5-10-16-24,25-17-11-6-12-18-25)35-20-22-19-27(29-28(36-22)26(31)21-34-29)37(32,33)23-13-7-4-8-14-23/h4-18,22,26-29,31H,19-21H2,1-3H3/t22-,26+,27-,28+,29+/m0/s1
InChIKeyURSXHMPJPADLQR-CTWGYRKFSA-N
XLogP3.32
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.77
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,3aR,5S,7S,7aS)-7-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-ol with MolForge

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Launch Full Analysis

Related Compounds

phenyl 6-O-(tert-butyldiphenylsilyl)-1-thio-beta-D-glucopyranoside
CID 14991429
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CID 11735083
(3S,5S)-7-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-8-trimethylsilyloctane-3,5-diol
CID 21681677
TBDPS(-6)Gal2Ac(b)-SPh
CID 101272642
(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methoxyoxolan-2-yl]propane-1,2-diol
CID 132528217
2-[(2S,3S,4R,5S)-3-(benzenesulfonylmethyl)-5-(iodomethyl)-4-methoxyoxolan-2-yl]ethoxy-tert-butyl-diphenylsilane
CID 134844184
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CID 134844185
[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methoxyoxolan-2-yl]methanol
CID 134844713
TBDMS(-3)[TBDPS(-6)]Man4Me(a)-SPh
CID 134876225
[(2R,3R,4R,6S)-6-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethoxyoxan-2-yl]methanol
CID 134931697
(2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-ol
CID 139249869
3-(benzenesulfonyl)-1-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-4-[(2R,5S)-4-methylidene-5-[(3S)-5-methyl-3-triethylsilyloxyhepta-5,6-dienyl]oxolan-2-yl]butan-2-ol
CID 141676385

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,5S,7S,7aS)-7-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-ol?
The IUPAC name of (3R,3aR,5S,7S,7aS)-7-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-ol (CID 10951787) is (3R,3aR,5S,7S,7aS)-7-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-ol.
What is the SMILES notation for (3R,3aR,5S,7S,7aS)-7-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-ol?
The canonical SMILES for (3R,3aR,5S,7S,7aS)-7-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-ol is CC(C)(C)[Si](OC[C@@H]1C[C@H](S(=O)(=O)c2ccccc2)[C@H]2OC[C@@H](O)[C@H]2O1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3R,3aR,5S,7S,7aS)-7-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-ol?
The InChIKey is URSXHMPJPADLQR-CTWGYRKFSA-N. The full InChI is InChI=1S/C30H36O6SSi/c1-30(2,3)38(24-15-9-5-10-16-24,25-17-11-6-12-18-25)35-20-22-19-27(29-28(36-22)26(31)21-34-29)37(32,33)23-13-7-4-8-14-23/h4-18,22,26-29,31H,19-21H2,1-3H3/t22-,26+,27-,28+,29+/m0/s1.
What are the key properties of (3R,3aR,5S,7S,7aS)-7-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-ol?
(3R,3aR,5S,7S,7aS)-7-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-ol has a molecular weight of 552.77 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,5S,7S,7aS)-7-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-ol is sourced from PubChem (CID 10951787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).