[(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-(4-methylphenyl)sulfonylmethanone

C32H37N3O7SSi — CID 21099592

IUPAC[(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-(4-methylphenyl)sulfonylmethanone
SMILESCc1ccc(S(=O)(=O)C(=O)[C@]2(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2N=[N+]=[N-])cc1
InChIInChI=1S/C32H37N3O7SSi/c1-22-17-19-23(20-18-22)43(37,38)29(36)32(27(34-35-33)26-28(42-32)41-31(5,6)40-26)21-39-44(30(2,3)4,24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-20,26-28H,21H2,1-6H3/t26-,27+,28+,32-/m1/s1
InChIKeyJAXCGQAOOIWKMW-QODLHPCFSA-N
MW635.82 g/mol
LogP4.80
Rot. Bonds8

About [(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-(4-methylphenyl)sulfonylmethanone

[(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-(4-methylphenyl)sulfonylmethanone (PubChem CID 21099592) has the molecular formula C32H37N3O7SSi and a molecular weight of 635.82 g/mol. Its IUPAC name is [(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-(4-methylphenyl)sulfonylmethanone.

Molecular Properties

Compound Name[(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-(4-methylphenyl)sulfonylmethanone
PubChem CID21099592
Molecular FormulaC32H37N3O7SSi
Molecular Weight635.82 g/mol
Exact Mass635.21
IUPAC Name[(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-(4-methylphenyl)sulfonylmethanone
SMILESCc1ccc(S(=O)(=O)C(=O)[C@]2(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2N=[N+]=[N-])cc1
InChIInChI=1S/C32H37N3O7SSi/c1-22-17-19-23(20-18-22)43(37,38)29(36)32(27(34-35-33)26-28(42-32)41-31(5,6)40-26)21-39-44(30(2,3)4,24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-20,26-28H,21H2,1-6H3/t26-,27+,28+,32-/m1/s1
InChIKeyJAXCGQAOOIWKMW-QODLHPCFSA-N
XLogP4.80
TPSA136.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.82
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-(4-methylphenyl)sulfonylmethanone?
The IUPAC name of [(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-(4-methylphenyl)sulfonylmethanone (CID 21099592) is [(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-(4-methylphenyl)sulfonylmethanone.
What is the SMILES notation for [(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-(4-methylphenyl)sulfonylmethanone?
The canonical SMILES for [(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-(4-methylphenyl)sulfonylmethanone is Cc1ccc(S(=O)(=O)C(=O)[C@]2(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2N=[N+]=[N-])cc1.
What is the InChIKey of [(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-(4-methylphenyl)sulfonylmethanone?
The InChIKey is JAXCGQAOOIWKMW-QODLHPCFSA-N. The full InChI is InChI=1S/C32H37N3O7SSi/c1-22-17-19-23(20-18-22)43(37,38)29(36)32(27(34-35-33)26-28(42-32)41-31(5,6)40-26)21-39-44(30(2,3)4,24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-20,26-28H,21H2,1-6H3/t26-,27+,28+,32-/m1/s1.
What are the key properties of [(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-(4-methylphenyl)sulfonylmethanone?
[(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-(4-methylphenyl)sulfonylmethanone has a molecular weight of 635.82 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-(4-methylphenyl)sulfonylmethanone is sourced from PubChem (CID 21099592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).