[(3aR,4R,6R,6aR)-2,2-dimethyl-4-phenylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-dimethylsilane

C20H32O4SSi — CID 91713347

IUPAC[(3aR,4R,6R,6aR)-2,2-dimethyl-4-phenylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-dimethylsilane
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H]2Sc1ccccc1
InChIInChI=1S/C20H32O4SSi/c1-19(2,3)26(6,7)21-13-15-16-17(24-20(4,5)23-16)18(22-15)25-14-11-9-8-10-12-14/h8-12,15-18H,13H2,1-7H3/t15-,16-,17-,18-/m1/s1
InChIKeyBVGQTCZBLQDLCG-BRSBDYLESA-N
MW396.63 g/mol
LogP5.05
Rot. Bonds5

About [(3aR,4R,6R,6aR)-2,2-dimethyl-4-phenylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-dimethylsilane

[(3aR,4R,6R,6aR)-2,2-dimethyl-4-phenylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 91713347) has the molecular formula C20H32O4SSi and a molecular weight of 396.63 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-2,2-dimethyl-4-phenylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR)-2,2-dimethyl-4-phenylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-dimethylsilane
PubChem CID91713347
Molecular FormulaC20H32O4SSi
Molecular Weight396.63 g/mol
Exact Mass396.18
IUPAC Name[(3aR,4R,6R,6aR)-2,2-dimethyl-4-phenylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-dimethylsilane
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H]2Sc1ccccc1
InChIInChI=1S/C20H32O4SSi/c1-19(2,3)26(6,7)21-13-15-16-17(24-20(4,5)23-16)18(22-15)25-14-11-9-8-10-12-14/h8-12,15-18H,13H2,1-7H3/t15-,16-,17-,18-/m1/s1
InChIKeyBVGQTCZBLQDLCG-BRSBDYLESA-N
XLogP5.05
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.63
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3aR,4R,6R,6aR)-2,2-dimethyl-4-phenylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-dimethylsilane with MolForge

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Related Compounds

D-Mannofuranoside, 2,3:5,6-di-O-isopropylidene-1-phenylthio-
CID 603717
[(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
[(4S)-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxan-4-yl]methoxy-tri(propan-2-yl)silane
CID 11338853
TBDMS(-3)[TBDMS(-5)]2-deoxy-D-eryPenf-SPh
CID 11408425
TBDMS(-2)[TBDMS(-3)][TBDMS(-4)]Xyl(b)-SPh
CID 11410668
(3aS,4R,6R,6aS)-4-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-(phenylthio)tetrahydrofuro[3,4-d][1,3]dioxole
CID 11783137
tert-butyl-[(2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-5-phenylsulfanyloxolan-3-yl]oxy-dimethylsilane
CID 101860154
(4R,5R)-4-(benzenesulfinylmethyl)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
CID 134872995
[(2R,3S)-5-phenylsulfanyl-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl]oxy-tri(propan-2-yl)silane
CID 134878359
(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-phenylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 134878523
[[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl] acetate
CID 134916300
TBDMS(-2)[TBDMS(-3)][TBDMS(-4)]D-Ara(a)-SPh
CID 134974887

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-2,2-dimethyl-4-phenylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3aR,4R,6R,6aR)-2,2-dimethyl-4-phenylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-dimethylsilane (CID 91713347) is [(3aR,4R,6R,6aR)-2,2-dimethyl-4-phenylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3aR,4R,6R,6aR)-2,2-dimethyl-4-phenylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3aR,4R,6R,6aR)-2,2-dimethyl-4-phenylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-dimethylsilane is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H]2Sc1ccccc1.
What is the InChIKey of [(3aR,4R,6R,6aR)-2,2-dimethyl-4-phenylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-dimethylsilane?
The InChIKey is BVGQTCZBLQDLCG-BRSBDYLESA-N. The full InChI is InChI=1S/C20H32O4SSi/c1-19(2,3)26(6,7)21-13-15-16-17(24-20(4,5)23-16)18(22-15)25-14-11-9-8-10-12-14/h8-12,15-18H,13H2,1-7H3/t15-,16-,17-,18-/m1/s1.
What are the key properties of [(3aR,4R,6R,6aR)-2,2-dimethyl-4-phenylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-dimethylsilane?
[(3aR,4R,6R,6aR)-2,2-dimethyl-4-phenylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 396.63 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-2,2-dimethyl-4-phenylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 91713347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).