[(3aS,5S,6R,6aR)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-chloro-2,2-dimethyl-6-nitroso-5,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane

C41H50ClNO6Si2 — CID 100914587

IUPAC[(3aS,5S,6R,6aR)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-chloro-2,2-dimethyl-6-nitroso-5,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane
SMILESCC1(C)O[C@@H]2[C@@](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)(O[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@]2(Cl)N=O)O1
InChIInChI=1S/C41H50ClNO6Si2/c1-37(2,3)50(31-21-13-9-14-22-31,32-23-15-10-16-24-32)45-29-35-41(42,43-44)36-40(47-35,49-39(7,8)48-36)30-46-51(38(4,5)6,33-25-17-11-18-26-33)34-27-19-12-20-28-34/h9-28,35-36H,29-30H2,1-8H3/t35-,36+,40-,41-/m0/s1
InChIKeyPYWBBRPVNJRWQI-QFMXGDCESA-N
MW744.48 g/mol
LogP7.09
Rot. Bonds11

About [(3aS,5S,6R,6aR)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-chloro-2,2-dimethyl-6-nitroso-5,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane

[(3aS,5S,6R,6aR)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-chloro-2,2-dimethyl-6-nitroso-5,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane (PubChem CID 100914587) has the molecular formula C41H50ClNO6Si2 and a molecular weight of 744.48 g/mol. Its IUPAC name is [(3aS,5S,6R,6aR)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-chloro-2,2-dimethyl-6-nitroso-5,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(3aS,5S,6R,6aR)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-chloro-2,2-dimethyl-6-nitroso-5,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane
PubChem CID100914587
Molecular FormulaC41H50ClNO6Si2
Molecular Weight744.48 g/mol
Exact Mass743.29
IUPAC Name[(3aS,5S,6R,6aR)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-chloro-2,2-dimethyl-6-nitroso-5,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane
SMILESCC1(C)O[C@@H]2[C@@](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)(O[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@]2(Cl)N=O)O1
InChIInChI=1S/C41H50ClNO6Si2/c1-37(2,3)50(31-21-13-9-14-22-31,32-23-15-10-16-24-32)45-29-35-41(42,43-44)36-40(47-35,49-39(7,8)48-36)30-46-51(38(4,5)6,33-25-17-11-18-26-33)34-27-19-12-20-28-34/h9-28,35-36H,29-30H2,1-8H3/t35-,36+,40-,41-/m0/s1
InChIKeyPYWBBRPVNJRWQI-QFMXGDCESA-N
XLogP7.09
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.48
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze [(3aS,5S,6R,6aR)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-chloro-2,2-dimethyl-6-nitroso-5,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane with MolForge

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Related Compounds

[(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
[(3aS,6R,6aS)-3a,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl] nitrate
CID 10952748
(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
[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 18647944
2-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]acetonitrile
CID 66636341
2-[(3aS,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]acetonitrile
CID 59796271
(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
[(4R,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methanol
CID 102393035
(5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 58750450
[(2S,3S)-3-[2-[(2S,3R)-3-[2-[(2S,3R)-3-(bromomethyl)-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]methoxy-tert-butyl-diphenylsilane
CID 102388175
[(3aR,5S,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 59638497
(2S)-2-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetaldehyde
CID 11626914

Frequently Asked Questions

What is the IUPAC name of [(3aS,5S,6R,6aR)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-chloro-2,2-dimethyl-6-nitroso-5,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane?
The IUPAC name of [(3aS,5S,6R,6aR)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-chloro-2,2-dimethyl-6-nitroso-5,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane (CID 100914587) is [(3aS,5S,6R,6aR)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-chloro-2,2-dimethyl-6-nitroso-5,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane.
What is the SMILES notation for [(3aS,5S,6R,6aR)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-chloro-2,2-dimethyl-6-nitroso-5,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane?
The canonical SMILES for [(3aS,5S,6R,6aR)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-chloro-2,2-dimethyl-6-nitroso-5,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane is CC1(C)O[C@@H]2[C@@](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)(O[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@]2(Cl)N=O)O1.
What is the InChIKey of [(3aS,5S,6R,6aR)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-chloro-2,2-dimethyl-6-nitroso-5,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane?
The InChIKey is PYWBBRPVNJRWQI-QFMXGDCESA-N. The full InChI is InChI=1S/C41H50ClNO6Si2/c1-37(2,3)50(31-21-13-9-14-22-31,32-23-15-10-16-24-32)45-29-35-41(42,43-44)36-40(47-35,49-39(7,8)48-36)30-46-51(38(4,5)6,33-25-17-11-18-26-33)34-27-19-12-20-28-34/h9-28,35-36H,29-30H2,1-8H3/t35-,36+,40-,41-/m0/s1.
What are the key properties of [(3aS,5S,6R,6aR)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-chloro-2,2-dimethyl-6-nitroso-5,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane?
[(3aS,5S,6R,6aR)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-chloro-2,2-dimethyl-6-nitroso-5,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane has a molecular weight of 744.48 g/mol, XLogP of 7.09, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5S,6R,6aR)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-chloro-2,2-dimethyl-6-nitroso-5,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 100914587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).