(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

C37H40N2O7SSi — CID 11814459

IUPAC(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
SMILESCC1(C)O[C@H]2[C@@H](O1)C(O)(c1nc3ccccc3n1S(=O)(=O)c1ccccc1)O[C@@H]2CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C37H40N2O7SSi/c1-35(2,3)48(27-19-11-7-12-20-27,28-21-13-8-14-22-28)43-25-31-32-33(46-36(4,5)45-32)37(40,44-31)34-38-29-23-15-16-24-30(29)39(34)47(41,42)26-17-9-6-10-18-26/h6-24,31-33,40H,25H2,1-5H3/t31-,32-,33-,37?/m1/s1
InChIKeyWZDSVWPHQYNCSR-IVXCYJAHSA-N
MW684.89 g/mol
LogP4.91
Rot. Bonds8

About (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

(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 (PubChem CID 11814459) has the molecular formula C37H40N2O7SSi and a molecular weight of 684.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11814459
Molecular FormulaC37H40N2O7SSi
Molecular Weight684.89 g/mol
Exact Mass684.23
IUPAC Name(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
SMILESCC1(C)O[C@H]2[C@@H](O1)C(O)(c1nc3ccccc3n1S(=O)(=O)c1ccccc1)O[C@@H]2CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C37H40N2O7SSi/c1-35(2,3)48(27-19-11-7-12-20-27,28-21-13-8-14-22-28)43-25-31-32-33(46-36(4,5)45-32)37(40,44-31)34-38-29-23-15-16-24-30(29)39(34)47(41,42)26-17-9-6-10-18-26/h6-24,31-33,40H,25H2,1-5H3/t31-,32-,33-,37?/m1/s1
InChIKeyWZDSVWPHQYNCSR-IVXCYJAHSA-N
XLogP4.91
TPSA109.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.89
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol
CID 101444428
(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
[(3aR,6R,6aR)-2,2,4,4-tetramethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane
CID 135012265
(3aR,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1H-indol-2-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol
CID 11307283
(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,4-dimethoxypyrimidin-5-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol
CID 10984631
ethyl (3aR,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate
CID 102120982
[(4S,5R)-5-[(2R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 101230365
(4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylic acid
CID 122173438
[(3aS,4R,6R,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4-sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 12000417
(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 73056658
(3aR,5S,6R,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-6-carbaldehyde
CID 140772714
(3aS,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 101470803

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)O[C@H]2[C@@H](O1)C(O)(c1nc3ccccc3n1S(=O)(=O)c1ccccc1)O[C@@H]2CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is WZDSVWPHQYNCSR-IVXCYJAHSA-N. The full InChI is InChI=1S/C37H40N2O7SSi/c1-35(2,3)48(27-19-11-7-12-20-27,28-21-13-8-14-22-28)43-25-31-32-33(46-36(4,5)45-32)37(40,44-31)34-38-29-23-15-16-24-30(29)39(34)47(41,42)26-17-9-6-10-18-26/h6-24,31-33,40H,25H2,1-5H3/t31-,32-,33-,37?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 684.89 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11814459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).