7-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylmethoxy-2,4-dioxabicyclo[3.3.1]nona-1(8),5(9),6-triene-3-thione

C31H30O4SSi — CID 174143116

IUPAC7-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylmethoxy-2,4-dioxabicyclo[3.3.1]nona-1(8),5(9),6-triene-3-thione
SMILESCC(C)(C)[Si](OCc1cc2cc(c1OCc1ccccc1)OC(=S)O2)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H30O4SSi/c1-31(2,3)37(26-15-9-5-10-16-26,27-17-11-6-12-18-27)33-22-24-19-25-20-28(35-30(36)34-25)29(24)32-21-23-13-7-4-8-14-23/h4-20H,21-22H2,1-3H3
InChIKeyAPLDQBGCCSWEGE-UHFFFAOYSA-N
MW526.73 g/mol
LogP6.40
Rot. Bonds8

About 7-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylmethoxy-2,4-dioxabicyclo[3.3.1]nona-1(8),5(9),6-triene-3-thione

7-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylmethoxy-2,4-dioxabicyclo[3.3.1]nona-1(8),5(9),6-triene-3-thione (PubChem CID 174143116) has the molecular formula C31H30O4SSi and a molecular weight of 526.73 g/mol. Its IUPAC name is 7-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylmethoxy-2,4-dioxabicyclo[3.3.1]nona-1(8),5(9),6-triene-3-thione.

Molecular Properties

Compound Name7-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylmethoxy-2,4-dioxabicyclo[3.3.1]nona-1(8),5(9),6-triene-3-thione
PubChem CID174143116
Molecular FormulaC31H30O4SSi
Molecular Weight526.73 g/mol
Exact Mass526.16
IUPAC Name7-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylmethoxy-2,4-dioxabicyclo[3.3.1]nona-1(8),5(9),6-triene-3-thione
SMILESCC(C)(C)[Si](OCc1cc2cc(c1OCc1ccccc1)OC(=S)O2)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H30O4SSi/c1-31(2,3)37(26-15-9-5-10-16-26,27-17-11-6-12-18-27)33-22-24-19-25-20-28(35-30(36)34-25)29(24)32-21-23-13-7-4-8-14-23/h4-20H,21-22H2,1-3H3
InChIKeyAPLDQBGCCSWEGE-UHFFFAOYSA-N
XLogP6.40
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.73
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-phenylmethoxyphenyl]methanol
CID 69313641
tert-butyl-[(4-tert-butylphenyl)methoxy]-diphenylsilane
CID 135028969
5-[[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-5-phenylmethoxyphenyl]methyl]-2-iodo-4-phenylmethoxyphenol
CID 10843132
(2-bromo-4-pyridinyl)methoxy-tert-butyl-diphenylsilane
CID 10670102
1-[tert-butyl(diphenyl)silyl]oxy-3-phenylpropan-2-one
CID 91136770
N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-methyl-3-phenylmethoxyaniline
CID 153411901
3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1H-pyridin-2-one
CID 59410156
4-[[tert-butyl(diphenyl)silyl]oxymethyl]pyridin-2-amine
CID 59295334
tert-butyl-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-diphenylsilane
CID 177129267
[4-(bromomethyl)-2-methoxyphenyl]methoxy-tert-butyl-diphenylsilane
CID 171654224
tert-butyl-(2-iodoethoxy)-diphenylsilane
CID 11269862
(5S,6R)-5,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione
CID 23635439

Frequently Asked Questions

What is the IUPAC name of 7-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylmethoxy-2,4-dioxabicyclo[3.3.1]nona-1(8),5(9),6-triene-3-thione?
The IUPAC name of 7-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylmethoxy-2,4-dioxabicyclo[3.3.1]nona-1(8),5(9),6-triene-3-thione (CID 174143116) is 7-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylmethoxy-2,4-dioxabicyclo[3.3.1]nona-1(8),5(9),6-triene-3-thione.
What is the SMILES notation for 7-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylmethoxy-2,4-dioxabicyclo[3.3.1]nona-1(8),5(9),6-triene-3-thione?
The canonical SMILES for 7-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylmethoxy-2,4-dioxabicyclo[3.3.1]nona-1(8),5(9),6-triene-3-thione is CC(C)(C)[Si](OCc1cc2cc(c1OCc1ccccc1)OC(=S)O2)(c1ccccc1)c1ccccc1.
What is the InChIKey of 7-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylmethoxy-2,4-dioxabicyclo[3.3.1]nona-1(8),5(9),6-triene-3-thione?
The InChIKey is APLDQBGCCSWEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30O4SSi/c1-31(2,3)37(26-15-9-5-10-16-26,27-17-11-6-12-18-27)33-22-24-19-25-20-28(35-30(36)34-25)29(24)32-21-23-13-7-4-8-14-23/h4-20H,21-22H2,1-3H3.
What are the key properties of 7-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylmethoxy-2,4-dioxabicyclo[3.3.1]nona-1(8),5(9),6-triene-3-thione?
7-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylmethoxy-2,4-dioxabicyclo[3.3.1]nona-1(8),5(9),6-triene-3-thione has a molecular weight of 526.73 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylmethoxy-2,4-dioxabicyclo[3.3.1]nona-1(8),5(9),6-triene-3-thione is sourced from PubChem (CID 174143116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).