2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3-dihydrobenzo[h][1,4]benzoxathiine-5,6-dione

C29H28O4SSi — CID 25263860

IUPAC2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3-dihydrobenzo[h][1,4]benzoxathiine-5,6-dione
SMILESCC(C)(C)[Si](OCC1CSC2=C(O1)c1ccccc1C(=O)C2=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H28O4SSi/c1-29(2,3)35(21-12-6-4-7-13-21,22-14-8-5-9-15-22)32-18-20-19-34-28-26(31)25(30)23-16-10-11-17-24(23)27(28)33-20/h4-17,20H,18-19H2,1-3H3
InChIKeyJFMIGTUCAFFHKJ-UHFFFAOYSA-N
MW500.69 g/mol
LogP4.83
Rot. Bonds5

About 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3-dihydrobenzo[h][1,4]benzoxathiine-5,6-dione

2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3-dihydrobenzo[h][1,4]benzoxathiine-5,6-dione (PubChem CID 25263860) has the molecular formula C29H28O4SSi and a molecular weight of 500.69 g/mol. Its IUPAC name is 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3-dihydrobenzo[h][1,4]benzoxathiine-5,6-dione.

Molecular Properties

Compound Name2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3-dihydrobenzo[h][1,4]benzoxathiine-5,6-dione
PubChem CID25263860
Molecular FormulaC29H28O4SSi
Molecular Weight500.69 g/mol
Exact Mass500.15
IUPAC Name2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3-dihydrobenzo[h][1,4]benzoxathiine-5,6-dione
SMILESCC(C)(C)[Si](OCC1CSC2=C(O1)c1ccccc1C(=O)C2=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H28O4SSi/c1-29(2,3)35(21-12-6-4-7-13-21,22-14-8-5-9-15-22)32-18-20-19-34-28-26(31)25(30)23-16-10-11-17-24(23)27(28)33-20/h4-17,20H,18-19H2,1-3H3
InChIKeyJFMIGTUCAFFHKJ-UHFFFAOYSA-N
XLogP4.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.69
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3-dihydrobenzo[h][1,4]benzoxathiine-5,6-dione with MolForge

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Related Compounds

(3S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolan-2-one
CID 71234875
(4S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-2-one
CID 163054050
4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one
CID 19358695
(2S,3aS,6aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 11188665
(3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-one
CID 10907211
tert-butyl-[[(2S)-oxolan-2-yl]methoxy]-diphenylsilane
CID 56616386
(1R,4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxabicyclo[3.1.0]hexan-2-one
CID 11035946
tert-butyl-[[(3R,4R)-4-methoxyoxolan-3-yl]methoxy]-diphenylsilane
CID 67077747
[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methanol
CID 10981523
[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyloxolan-2-yl]methanol
CID 16736190
(2R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-2-carboxylic acid
CID 66663469
(3S,5R)-3-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-one
CID 11954841

Frequently Asked Questions

What is the IUPAC name of 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3-dihydrobenzo[h][1,4]benzoxathiine-5,6-dione?
The IUPAC name of 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3-dihydrobenzo[h][1,4]benzoxathiine-5,6-dione (CID 25263860) is 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3-dihydrobenzo[h][1,4]benzoxathiine-5,6-dione.
What is the SMILES notation for 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3-dihydrobenzo[h][1,4]benzoxathiine-5,6-dione?
The canonical SMILES for 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3-dihydrobenzo[h][1,4]benzoxathiine-5,6-dione is CC(C)(C)[Si](OCC1CSC2=C(O1)c1ccccc1C(=O)C2=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3-dihydrobenzo[h][1,4]benzoxathiine-5,6-dione?
The InChIKey is JFMIGTUCAFFHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O4SSi/c1-29(2,3)35(21-12-6-4-7-13-21,22-14-8-5-9-15-22)32-18-20-19-34-28-26(31)25(30)23-16-10-11-17-24(23)27(28)33-20/h4-17,20H,18-19H2,1-3H3.
What are the key properties of 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3-dihydrobenzo[h][1,4]benzoxathiine-5,6-dione?
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3-dihydrobenzo[h][1,4]benzoxathiine-5,6-dione has a molecular weight of 500.69 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3-dihydrobenzo[h][1,4]benzoxathiine-5,6-dione is sourced from PubChem (CID 25263860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).