(4aR,7aS)-2,2-ditert-butyl-6-(4-methylphenyl)sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasiline

C20H32O3SSi — CID 135026117

IUPAC(4aR,7aS)-2,2-ditert-butyl-6-(4-methylphenyl)sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasiline
SMILESCc1ccc(SC2C[C@@H]3O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]3O2)cc1
InChIInChI=1S/C20H32O3SSi/c1-14-8-10-15(11-9-14)24-18-12-16-17(22-18)13-21-25(23-16,19(2,3)4)20(5,6)7/h8-11,16-18H,12-13H2,1-7H3/t16-,17+,18?/m0/s1
InChIKeyKUQAKZIEWVBGIQ-MYFVLZFPSA-N
MW380.63 g/mol
LogP5.66
Rot. Bonds2

About (4aR,7aS)-2,2-ditert-butyl-6-(4-methylphenyl)sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasiline

(4aR,7aS)-2,2-ditert-butyl-6-(4-methylphenyl)sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasiline (PubChem CID 135026117) has the molecular formula C20H32O3SSi and a molecular weight of 380.63 g/mol. Its IUPAC name is (4aR,7aS)-2,2-ditert-butyl-6-(4-methylphenyl)sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasiline.

Molecular Properties

Compound Name(4aR,7aS)-2,2-ditert-butyl-6-(4-methylphenyl)sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasiline
PubChem CID135026117
Molecular FormulaC20H32O3SSi
Molecular Weight380.63 g/mol
Exact Mass380.18
IUPAC Name(4aR,7aS)-2,2-ditert-butyl-6-(4-methylphenyl)sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasiline
SMILESCc1ccc(SC2C[C@@H]3O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]3O2)cc1
InChIInChI=1S/C20H32O3SSi/c1-14-8-10-15(11-9-14)24-18-12-16-17(22-18)13-21-25(23-16,19(2,3)4)20(5,6)7/h8-11,16-18H,12-13H2,1-7H3/t16-,17+,18?/m0/s1
InChIKeyKUQAKZIEWVBGIQ-MYFVLZFPSA-N
XLogP5.66
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.63
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aR,7aS)-2,2-ditert-butyl-6-(4-methylphenyl)sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasiline with MolForge

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Related Compounds

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TBDMS(-3)[TBDMS(-5)]2-deoxy-D-eryPenf-SPh
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p-Tolyl 2-O-benzyl-3,5-O-(di-tert-butylsilanediyl)-1-thio-alpha-D-arabinofuranoside
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4-Methylphenyl 1-thio-2,3,4,6-tetrakis-O-(trimethylsilyl)-beta-D-glucopyranoside
CID 44195756
tert-butyl-[(2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-5-phenylsulfanyloxolan-3-yl]oxy-dimethylsilane
CID 101860154
[(2R,3S)-5-phenylsulfanyl-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl]oxy-tri(propan-2-yl)silane
CID 134878359
(3R,4S,5S)-3,4,5-tributoxy-2-(butoxymethyl)-6-(4-methylphenyl)sulfanyloxane
CID 89518962
(2R,3R,4S,5R,6S)-3,4,5-tributoxy-2-ethyl-6-(4-methylphenyl)sulfanyloxane
CID 126541901
Tert-butyl-dimethyl-[[4-(3-methylphenyl)sulfanyloxan-2-yl]methoxy]silane
CID 157973134
(3aR,4R,6R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one
CID 166521241
tert-butyl-diphenyl-[[(2R,3R,4S,5R,6S)-3,4,5-tributoxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methoxy]silane
CID 173668281
tert-butyl-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfanylpropan-2-yl]oxy-dimethylsilane
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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-2,2-ditert-butyl-6-(4-methylphenyl)sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasiline?
The IUPAC name of (4aR,7aS)-2,2-ditert-butyl-6-(4-methylphenyl)sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasiline (CID 135026117) is (4aR,7aS)-2,2-ditert-butyl-6-(4-methylphenyl)sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasiline.
What is the SMILES notation for (4aR,7aS)-2,2-ditert-butyl-6-(4-methylphenyl)sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasiline?
The canonical SMILES for (4aR,7aS)-2,2-ditert-butyl-6-(4-methylphenyl)sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasiline is Cc1ccc(SC2C[C@@H]3O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]3O2)cc1.
What is the InChIKey of (4aR,7aS)-2,2-ditert-butyl-6-(4-methylphenyl)sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasiline?
The InChIKey is KUQAKZIEWVBGIQ-MYFVLZFPSA-N. The full InChI is InChI=1S/C20H32O3SSi/c1-14-8-10-15(11-9-14)24-18-12-16-17(22-18)13-21-25(23-16,19(2,3)4)20(5,6)7/h8-11,16-18H,12-13H2,1-7H3/t16-,17+,18?/m0/s1.
What are the key properties of (4aR,7aS)-2,2-ditert-butyl-6-(4-methylphenyl)sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasiline?
(4aR,7aS)-2,2-ditert-butyl-6-(4-methylphenyl)sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasiline has a molecular weight of 380.63 g/mol, XLogP of 5.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-2,2-ditert-butyl-6-(4-methylphenyl)sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasiline is sourced from PubChem (CID 135026117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).