[(4aR,6S,7R,7aS)-2,2-ditert-butyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasilin-7-yl]oxy-tert-butyl-dimethylsilane

C25H44O3S2Si2 — CID 25268283

IUPAC[(4aR,6S,7R,7aS)-2,2-ditert-butyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasilin-7-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@H](Sc2ccccc2)S[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]12
InChIInChI=1S/C25H44O3S2Si2/c1-23(2,3)31(10,11)27-21-20-19(30-22(21)29-18-15-13-12-14-16-18)17-26-32(28-20,24(4,5)6)25(7,8)9/h12-16,19-22H,17H2,1-11H3/t19-,20-,21-,22-/m1/s1
InChIKeyACQHRMKJGFOVCX-GXRSIYKFSA-N
MW512.93 g/mol
LogP8.07
Rot. Bonds4

About [(4aR,6S,7R,7aS)-2,2-ditert-butyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasilin-7-yl]oxy-tert-butyl-dimethylsilane

[(4aR,6S,7R,7aS)-2,2-ditert-butyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasilin-7-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 25268283) has the molecular formula C25H44O3S2Si2 and a molecular weight of 512.93 g/mol. Its IUPAC name is [(4aR,6S,7R,7aS)-2,2-ditert-butyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasilin-7-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(4aR,6S,7R,7aS)-2,2-ditert-butyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasilin-7-yl]oxy-tert-butyl-dimethylsilane
PubChem CID25268283
Molecular FormulaC25H44O3S2Si2
Molecular Weight512.93 g/mol
Exact Mass512.23
IUPAC Name[(4aR,6S,7R,7aS)-2,2-ditert-butyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasilin-7-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@H](Sc2ccccc2)S[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]12
InChIInChI=1S/C25H44O3S2Si2/c1-23(2,3)31(10,11)27-21-20-19(30-22(21)29-18-15-13-12-14-16-18)17-26-32(28-20,24(4,5)6)25(7,8)9/h12-16,19-22H,17H2,1-11H3/t19-,20-,21-,22-/m1/s1
InChIKeyACQHRMKJGFOVCX-GXRSIYKFSA-N
XLogP8.07
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.93
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4aR,6S,7R,7aS)-2,2-ditert-butyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasilin-7-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Related Compounds

6-(4-fluorophenyl)sulfanyl-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 153333206
(6aR,9aS)-8-(4-fluorophenyl)sulfanyl-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 155642240
(4aR,7aS)-6-benzylsulfanyl-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasiline
CID 10992953
[(3aR,4S,6S,7S,7aS)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane
CID 11304434
TBDMS(-3)[TBDMS(-5)]2-deoxy-D-eryPenf-SPh
CID 11408425
TBDMS(-2)[TBDMS(-3)][TBDMS(-4)]Xyl(b)-SPh
CID 11410668
tert-butyl-[(2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-5-phenylsulfanyloxolan-3-yl]oxy-dimethylsilane
CID 101860154
[(3S,4R,5S,6S)-2-(benzenesulfinyl)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-6-methyloxan-4-yl]oxy-tert-butyl-dimethylsilane
CID 102281305
[(2S,3R,4S,5S,6S)-2-(benzenesulfinyl)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-6-methyloxan-4-yl]oxy-tert-butyl-dimethylsilane
CID 132575049
[(2R,3S)-5-phenylsulfanyl-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl]oxy-tri(propan-2-yl)silane
CID 134878359
triethyl-[(2S,3S,4S,5R,6S)-5-methoxy-2,4-dimethyl-6-phenylsulfanyl-4-trimethylsilyloxyoxan-3-yl]oxysilane
CID 134946760
TBDMS(-2)[TBDMS(-3)][TBDMS(-4)]D-Ara(a)-SPh
CID 134974887

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,7R,7aS)-2,2-ditert-butyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasilin-7-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(4aR,6S,7R,7aS)-2,2-ditert-butyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasilin-7-yl]oxy-tert-butyl-dimethylsilane (CID 25268283) is [(4aR,6S,7R,7aS)-2,2-ditert-butyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasilin-7-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(4aR,6S,7R,7aS)-2,2-ditert-butyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasilin-7-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(4aR,6S,7R,7aS)-2,2-ditert-butyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasilin-7-yl]oxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)O[C@H]1[C@H](Sc2ccccc2)S[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]12.
What is the InChIKey of [(4aR,6S,7R,7aS)-2,2-ditert-butyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasilin-7-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is ACQHRMKJGFOVCX-GXRSIYKFSA-N. The full InChI is InChI=1S/C25H44O3S2Si2/c1-23(2,3)31(10,11)27-21-20-19(30-22(21)29-18-15-13-12-14-16-18)17-26-32(28-20,24(4,5)6)25(7,8)9/h12-16,19-22H,17H2,1-11H3/t19-,20-,21-,22-/m1/s1.
What are the key properties of [(4aR,6S,7R,7aS)-2,2-ditert-butyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasilin-7-yl]oxy-tert-butyl-dimethylsilane?
[(4aR,6S,7R,7aS)-2,2-ditert-butyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasilin-7-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 512.93 g/mol, XLogP of 8.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6S,7R,7aS)-2,2-ditert-butyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasilin-7-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 25268283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).