tert-butyl-[[2,2-dimethyl-4-[(3-methylphenyl)sulfonylmethyl]-1,3-dioxan-5-yl]methoxy]-diphenylsilane

C31H40O5SSi — CID 91262253

IUPACtert-butyl-[[2,2-dimethyl-4-[(3-methylphenyl)sulfonylmethyl]-1,3-dioxan-5-yl]methoxy]-diphenylsilane
SMILESCc1cccc(S(=O)(=O)CC2OC(C)(C)OCC2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C31H40O5SSi/c1-24-14-13-15-26(20-24)37(32,33)23-29-25(21-34-31(5,6)36-29)22-35-38(30(2,3)4,27-16-9-7-10-17-27)28-18-11-8-12-19-28/h7-20,25,29H,21-23H2,1-6H3
InChIKeyXHFADRBFXVSZRN-UHFFFAOYSA-N
MW552.81 g/mol
LogP5.11
Rot. Bonds8

About tert-butyl-[[2,2-dimethyl-4-[(3-methylphenyl)sulfonylmethyl]-1,3-dioxan-5-yl]methoxy]-diphenylsilane

tert-butyl-[[2,2-dimethyl-4-[(3-methylphenyl)sulfonylmethyl]-1,3-dioxan-5-yl]methoxy]-diphenylsilane (PubChem CID 91262253) has the molecular formula C31H40O5SSi and a molecular weight of 552.81 g/mol. Its IUPAC name is tert-butyl-[[2,2-dimethyl-4-[(3-methylphenyl)sulfonylmethyl]-1,3-dioxan-5-yl]methoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[[2,2-dimethyl-4-[(3-methylphenyl)sulfonylmethyl]-1,3-dioxan-5-yl]methoxy]-diphenylsilane
PubChem CID91262253
Molecular FormulaC31H40O5SSi
Molecular Weight552.81 g/mol
Exact Mass552.24
IUPAC Nametert-butyl-[[2,2-dimethyl-4-[(3-methylphenyl)sulfonylmethyl]-1,3-dioxan-5-yl]methoxy]-diphenylsilane
SMILESCc1cccc(S(=O)(=O)CC2OC(C)(C)OCC2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C31H40O5SSi/c1-24-14-13-15-26(20-24)37(32,33)23-29-25(21-34-31(5,6)36-29)22-35-38(30(2,3)4,27-16-9-7-10-17-27)28-18-11-8-12-19-28/h7-20,25,29H,21-23H2,1-6H3
InChIKeyXHFADRBFXVSZRN-UHFFFAOYSA-N
XLogP5.11
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.81
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]methyl]phenyl]propanoic acid
CID 18944151
[(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
[(2R,3S)-3-(benzenesulfonyl)oxiran-2-yl]methoxy-tert-butyl-diphenylsilane
CID 11762183
1-benzyl-3-[(4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]thiourea
CID 10626460
[(4R,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methanol
CID 102393035
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methylbenzenesulfonamide
CID 3261303
(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
[(7S)-8,8-bis(benzenesulfonyl)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-5-ynoxy]-tert-butyl-diphenylsilane
CID 11343164
6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 15674842
tert-butyl-[[(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylazetidin-2-yl]methoxy]-diphenylsilane
CID 59052953
[(E,1S,5R)-5-[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxypent-3-enyl] methanesulfonate
CID 101378996
tert-butyl-[[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethoxycyclobutyl]methoxy]-diphenylsilane
CID 158489976

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[2,2-dimethyl-4-[(3-methylphenyl)sulfonylmethyl]-1,3-dioxan-5-yl]methoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[[2,2-dimethyl-4-[(3-methylphenyl)sulfonylmethyl]-1,3-dioxan-5-yl]methoxy]-diphenylsilane (CID 91262253) is tert-butyl-[[2,2-dimethyl-4-[(3-methylphenyl)sulfonylmethyl]-1,3-dioxan-5-yl]methoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[[2,2-dimethyl-4-[(3-methylphenyl)sulfonylmethyl]-1,3-dioxan-5-yl]methoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[[2,2-dimethyl-4-[(3-methylphenyl)sulfonylmethyl]-1,3-dioxan-5-yl]methoxy]-diphenylsilane is Cc1cccc(S(=O)(=O)CC2OC(C)(C)OCC2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1.
What is the InChIKey of tert-butyl-[[2,2-dimethyl-4-[(3-methylphenyl)sulfonylmethyl]-1,3-dioxan-5-yl]methoxy]-diphenylsilane?
The InChIKey is XHFADRBFXVSZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O5SSi/c1-24-14-13-15-26(20-24)37(32,33)23-29-25(21-34-31(5,6)36-29)22-35-38(30(2,3)4,27-16-9-7-10-17-27)28-18-11-8-12-19-28/h7-20,25,29H,21-23H2,1-6H3.
What are the key properties of tert-butyl-[[2,2-dimethyl-4-[(3-methylphenyl)sulfonylmethyl]-1,3-dioxan-5-yl]methoxy]-diphenylsilane?
tert-butyl-[[2,2-dimethyl-4-[(3-methylphenyl)sulfonylmethyl]-1,3-dioxan-5-yl]methoxy]-diphenylsilane has a molecular weight of 552.81 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[2,2-dimethyl-4-[(3-methylphenyl)sulfonylmethyl]-1,3-dioxan-5-yl]methoxy]-diphenylsilane is sourced from PubChem (CID 91262253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).