[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate

C26H36O7SSi — CID 123400128

IUPAC[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate
SMILESCC1(C)OC2OC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(COS(C)(=O)=O)C2O1
InChIInChI=1S/C26H36O7SSi/c1-25(2,3)35(19-13-9-7-10-14-19,20-15-11-8-12-16-20)30-18-22-21(17-29-34(6,27)28)23-24(31-22)33-26(4,5)32-23/h7-16,21-24H,17-18H2,1-6H3
InChIKeyDPPAYPOCZDASOS-UHFFFAOYSA-N
MW520.72 g/mol
LogP3.03
Rot. Bonds8

About [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate

[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate (PubChem CID 123400128) has the molecular formula C26H36O7SSi and a molecular weight of 520.72 g/mol. Its IUPAC name is [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate
PubChem CID123400128
Molecular FormulaC26H36O7SSi
Molecular Weight520.72 g/mol
Exact Mass520.20
IUPAC Name[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate
SMILESCC1(C)OC2OC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(COS(C)(=O)=O)C2O1
InChIInChI=1S/C26H36O7SSi/c1-25(2,3)35(19-13-9-7-10-14-19,20-15-11-8-12-16-20)30-18-22-21(17-29-34(6,27)28)23-24(31-22)33-26(4,5)32-23/h7-16,21-24H,17-18H2,1-6H3
InChIKeyDPPAYPOCZDASOS-UHFFFAOYSA-N
XLogP3.03
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.72
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate with MolForge

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Related Compounds

[(2R,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxyoxolan-3-yl] trifluoromethanesulfonate
CID 13833866
tert-Butyl(((3aR,5S,6aR)-2,2-dimethyl-6-methylenetetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methoxy)diphenylsilane
CID 102013008
(3aR,5R,6R,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethenyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
CID 135022023
[(3aR,5R,6S,6aR)-5-(3,3-difluoroprop-2-enyl)-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane
CID 59483026
[(3aR,5R,6S,6aR)-5-(1-fluoroprop-2-enyl)-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane
CID 59483207
Trifluoro-methanesulfonic acid (4R,5S)-5-[2-(tert-butyl-diphenyl-silanyloxy)-ethyl]-2,2-dimethyl-[1,3]dioxolan-4-ylmethyl ester
CID 86672800
Tert-butyl-[[6-(fluoromethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]-diphenylsilane
CID 123786575
[(3aR,5S,6R,6aR)-6-(fluoromethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane
CID 140772722
[(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] trifluoromethanesulfonate
CID 152735633
[(3aR,6R,6aR)-6-(fluoromethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane
CID 173670682
(3aS,5R,6R,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 10938878
[(3aR,5S,6R,6aR)-2,2-dimethyl-6-[(2-oxo-1,3,2lambda5-dithiaphosphinan-2-yl)methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane
CID 102013009

Frequently Asked Questions

What is the IUPAC name of [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate?
The IUPAC name of [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate (CID 123400128) is [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate.
What is the SMILES notation for [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate?
The canonical SMILES for [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate is CC1(C)OC2OC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(COS(C)(=O)=O)C2O1.
What is the InChIKey of [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate?
The InChIKey is DPPAYPOCZDASOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O7SSi/c1-25(2,3)35(19-13-9-7-10-14-19,20-15-11-8-12-16-20)30-18-22-21(17-29-34(6,27)28)23-24(31-22)33-26(4,5)32-23/h7-16,21-24H,17-18H2,1-6H3.
What are the key properties of [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate?
[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate has a molecular weight of 520.72 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate is sourced from PubChem (CID 123400128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).