(4aR,7aS)-2,2-ditert-butyl-6-phenyl-4a,7a-dihydro-4H-thieno[3,2-d][1,3,2]dioxasiline

C19H28O2SSi — CID 56649923

IUPAC(4aR,7aS)-2,2-ditert-butyl-6-phenyl-4a,7a-dihydro-4H-thieno[3,2-d][1,3,2]dioxasiline
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2SC(c3ccccc3)=C[C@@H]2O1
InChIInChI=1S/C19H28O2SSi/c1-18(2,3)23(19(4,5)6)20-13-17-15(21-23)12-16(22-17)14-10-8-7-9-11-14/h7-12,15,17H,13H2,1-6H3/t15-,17+/m0/s1
InChIKeyGFXXQBFUZRCPKH-DOTOQJQBSA-N
MW348.58 g/mol
LogP5.60
Rot. Bonds1

About (4aR,7aS)-2,2-ditert-butyl-6-phenyl-4a,7a-dihydro-4H-thieno[3,2-d][1,3,2]dioxasiline

(4aR,7aS)-2,2-ditert-butyl-6-phenyl-4a,7a-dihydro-4H-thieno[3,2-d][1,3,2]dioxasiline (PubChem CID 56649923) has the molecular formula C19H28O2SSi and a molecular weight of 348.58 g/mol. Its IUPAC name is (4aR,7aS)-2,2-ditert-butyl-6-phenyl-4a,7a-dihydro-4H-thieno[3,2-d][1,3,2]dioxasiline.

Molecular Properties

Compound Name(4aR,7aS)-2,2-ditert-butyl-6-phenyl-4a,7a-dihydro-4H-thieno[3,2-d][1,3,2]dioxasiline
PubChem CID56649923
Molecular FormulaC19H28O2SSi
Molecular Weight348.58 g/mol
Exact Mass348.16
IUPAC Name(4aR,7aS)-2,2-ditert-butyl-6-phenyl-4a,7a-dihydro-4H-thieno[3,2-d][1,3,2]dioxasiline
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2SC(c3ccccc3)=C[C@@H]2O1
InChIInChI=1S/C19H28O2SSi/c1-18(2,3)23(19(4,5)6)20-13-17-15(21-23)12-16(22-17)14-10-8-7-9-11-14/h7-12,15,17H,13H2,1-6H3/t15-,17+/m0/s1
InChIKeyGFXXQBFUZRCPKH-DOTOQJQBSA-N
XLogP5.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.58
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Benzylsulfanylpropyl(triethoxy)silane
CID 59305910
(4aR,7aS)-6-benzylsulfanyl-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasiline
CID 10992953
[(2S,3S)-5-benzylsulfanyl-2-[tert-butyl(dimethyl)silyl]oxythiolan-3-yl]oxy-tert-butyl-dimethylsilane
CID 134878851
(6aR,9aS)-8-benzylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocine
CID 10929180
3-[(4-Ethenylphenyl)methylsulfanyl]propyl-diethoxy-methylsilane
CID 21091311
Triethoxy-[3-(1-phenylethylsulfanyl)propyl]silane
CID 59305880
3-Benzylsulfanylpropyl-dimethoxy-prop-2-enoxysilane
CID 67021730
3-Benzylsulfanylpropyl-diethoxy-methylsilane
CID 89576302
Triethoxy-[3-(2-phenylethylsulfanyl)propyl]silane
CID 150384875
[(2R)-1-benzylsulfanylbut-3-en-2-yl]oxy-tert-butyl-diphenylsilane
CID 153696981
[(2S)-1-benzylsulfanylbut-3-en-2-yl]oxy-tert-butyl-diphenylsilane
CID 157451420
[(2R)-2-benzylsulfanylpent-4-enoxy]-tert-butyl-dimethylsilane
CID 157568238

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-2,2-ditert-butyl-6-phenyl-4a,7a-dihydro-4H-thieno[3,2-d][1,3,2]dioxasiline?
The IUPAC name of (4aR,7aS)-2,2-ditert-butyl-6-phenyl-4a,7a-dihydro-4H-thieno[3,2-d][1,3,2]dioxasiline (CID 56649923) is (4aR,7aS)-2,2-ditert-butyl-6-phenyl-4a,7a-dihydro-4H-thieno[3,2-d][1,3,2]dioxasiline.
What is the SMILES notation for (4aR,7aS)-2,2-ditert-butyl-6-phenyl-4a,7a-dihydro-4H-thieno[3,2-d][1,3,2]dioxasiline?
The canonical SMILES for (4aR,7aS)-2,2-ditert-butyl-6-phenyl-4a,7a-dihydro-4H-thieno[3,2-d][1,3,2]dioxasiline is CC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2SC(c3ccccc3)=C[C@@H]2O1.
What is the InChIKey of (4aR,7aS)-2,2-ditert-butyl-6-phenyl-4a,7a-dihydro-4H-thieno[3,2-d][1,3,2]dioxasiline?
The InChIKey is GFXXQBFUZRCPKH-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H28O2SSi/c1-18(2,3)23(19(4,5)6)20-13-17-15(21-23)12-16(22-17)14-10-8-7-9-11-14/h7-12,15,17H,13H2,1-6H3/t15-,17+/m0/s1.
What are the key properties of (4aR,7aS)-2,2-ditert-butyl-6-phenyl-4a,7a-dihydro-4H-thieno[3,2-d][1,3,2]dioxasiline?
(4aR,7aS)-2,2-ditert-butyl-6-phenyl-4a,7a-dihydro-4H-thieno[3,2-d][1,3,2]dioxasiline has a molecular weight of 348.58 g/mol, XLogP of 5.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-2,2-ditert-butyl-6-phenyl-4a,7a-dihydro-4H-thieno[3,2-d][1,3,2]dioxasiline is sourced from PubChem (CID 56649923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).