tert-butyl-[1-[(4R,5R)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-5-methylhex-4-en-3-yl]oxy-diphenylsilane

C34H44O3SSi — CID 11157258

IUPACtert-butyl-[1-[(4R,5R)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-5-methylhex-4-en-3-yl]oxy-diphenylsilane
SMILESCC(C)=CC(CC[C@H]1OC(C)(C)O[C@@H]1Sc1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C34H44O3SSi/c1-26(2)25-27(23-24-31-32(36-34(6,7)35-31)38-28-17-11-8-12-18-28)37-39(33(3,4)5,29-19-13-9-14-20-29)30-21-15-10-16-22-30/h8-22,25,27,31-32H,23-24H2,1-7H3/t27?,31-,32-/m1/s1
InChIKeyHESDMCCICHSYCP-GICUAZGISA-N
MW560.88 g/mol
LogP7.95
Rot. Bonds10

About tert-butyl-[1-[(4R,5R)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-5-methylhex-4-en-3-yl]oxy-diphenylsilane

tert-butyl-[1-[(4R,5R)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-5-methylhex-4-en-3-yl]oxy-diphenylsilane (PubChem CID 11157258) has the molecular formula C34H44O3SSi and a molecular weight of 560.88 g/mol. Its IUPAC name is tert-butyl-[1-[(4R,5R)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-5-methylhex-4-en-3-yl]oxy-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[1-[(4R,5R)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-5-methylhex-4-en-3-yl]oxy-diphenylsilane
PubChem CID11157258
Molecular FormulaC34H44O3SSi
Molecular Weight560.88 g/mol
Exact Mass560.28
IUPAC Nametert-butyl-[1-[(4R,5R)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-5-methylhex-4-en-3-yl]oxy-diphenylsilane
SMILESCC(C)=CC(CC[C@H]1OC(C)(C)O[C@@H]1Sc1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C34H44O3SSi/c1-26(2)25-27(23-24-31-32(36-34(6,7)35-31)38-28-17-11-8-12-18-28)37-39(33(3,4)5,29-19-13-9-14-20-29)30-21-15-10-16-22-30/h8-22,25,27,31-32H,23-24H2,1-7H3/t27?,31-,32-/m1/s1
InChIKeyHESDMCCICHSYCP-GICUAZGISA-N
XLogP7.95
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.88
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3aS,4R,6S,7R,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 134878701
[(3aR,6R,7aR)-6-[(3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylsulfanyloxan-3-yl]sulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
CID 135022727
[(3aR,6R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
CID 135041956
tert-butyl-[(2R)-2-[(4S,5S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-2-(3-fluorohept-1-en-2-yloxy)ethoxy]-diphenylsilane
CID 102075530
tert-butyl-diphenyl-[[(2S)-5-phenylsulfanyloxolan-2-yl]methoxy]silane
CID 139640160
tert-butyl-[(2S,3S)-2-(methoxymethoxy)-3-methyl-5-phenylsulfanylpentoxy]-diphenylsilane
CID 10255720
tert-butyl-[[(2R,3S,6S)-6-ethoxy-2-[(E)-4-phenylsulfanylbut-2-enyl]-3,6-dihydro-2H-pyran-3-yl]oxy]-diphenylsilane
CID 10460055
[(3aS,4R,6S,7R,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
CID 10507678
tert-butyl-[(2R)-2-(methoxymethoxy)-7-phenylsulfanylheptoxy]-diphenylsilane
CID 10554039
(3aS,4S,6R,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 10554706
[(3aS,4R,6S,7R,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-6-[(R)-phenylsulfinyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
CID 10579593
[(3aS,4R,6S,7R,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
CID 10602757

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[(4R,5R)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-5-methylhex-4-en-3-yl]oxy-diphenylsilane?
The IUPAC name of tert-butyl-[1-[(4R,5R)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-5-methylhex-4-en-3-yl]oxy-diphenylsilane (CID 11157258) is tert-butyl-[1-[(4R,5R)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-5-methylhex-4-en-3-yl]oxy-diphenylsilane.
What is the SMILES notation for tert-butyl-[1-[(4R,5R)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-5-methylhex-4-en-3-yl]oxy-diphenylsilane?
The canonical SMILES for tert-butyl-[1-[(4R,5R)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-5-methylhex-4-en-3-yl]oxy-diphenylsilane is CC(C)=CC(CC[C@H]1OC(C)(C)O[C@@H]1Sc1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl-[1-[(4R,5R)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-5-methylhex-4-en-3-yl]oxy-diphenylsilane?
The InChIKey is HESDMCCICHSYCP-GICUAZGISA-N. The full InChI is InChI=1S/C34H44O3SSi/c1-26(2)25-27(23-24-31-32(36-34(6,7)35-31)38-28-17-11-8-12-18-28)37-39(33(3,4)5,29-19-13-9-14-20-29)30-21-15-10-16-22-30/h8-22,25,27,31-32H,23-24H2,1-7H3/t27?,31-,32-/m1/s1.
What are the key properties of tert-butyl-[1-[(4R,5R)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-5-methylhex-4-en-3-yl]oxy-diphenylsilane?
tert-butyl-[1-[(4R,5R)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-5-methylhex-4-en-3-yl]oxy-diphenylsilane has a molecular weight of 560.88 g/mol, XLogP of 7.95, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[(4R,5R)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-5-methylhex-4-en-3-yl]oxy-diphenylsilane is sourced from PubChem (CID 11157258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).