[(3aS,4R,7R,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate

C29H40O6SSi — CID 91527637

IUPAC[(3aS,4R,7R,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
SMILESCCSC1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C29H40O6SSi/c1-8-36-27-26(32-20(2)30)25-24(34-29(6,7)35-25)23(33-27)19-31-37(28(3,4)5,21-15-11-9-12-16-21)22-17-13-10-14-18-22/h9-18,23-27H,8,19H2,1-7H3/t23-,24+,25+,26-,27?/m1/s1
InChIKeyMSXQYIYEWISPHW-TYQVVOABSA-N
MW544.79 g/mol
LogP4.49
Rot. Bonds8

About [(3aS,4R,7R,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate

[(3aS,4R,7R,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate (PubChem CID 91527637) has the molecular formula C29H40O6SSi and a molecular weight of 544.79 g/mol. Its IUPAC name is [(3aS,4R,7R,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate.

Molecular Properties

Compound Name[(3aS,4R,7R,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
PubChem CID91527637
Molecular FormulaC29H40O6SSi
Molecular Weight544.79 g/mol
Exact Mass544.23
IUPAC Name[(3aS,4R,7R,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
SMILESCCSC1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C29H40O6SSi/c1-8-36-27-26(32-20(2)30)25-24(34-29(6,7)35-25)23(33-27)19-31-37(28(3,4)5,21-15-11-9-12-16-21)22-17-13-10-14-18-22/h9-18,23-27H,8,19H2,1-7H3/t23-,24+,25+,26-,27?/m1/s1
InChIKeyMSXQYIYEWISPHW-TYQVVOABSA-N
XLogP4.49
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.79
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aS,4R,7R,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate with MolForge

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Related Compounds

(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 20739026
(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]butan-2-ol
CID 11071805
[(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
tert-butyl-[(2S,4S)-5-(1,3-dithian-2-yl)-2-(ethoxymethoxy)-4-methoxypentoxy]-diphenylsilane
CID 46702202
(6-tert-butylsulfanyl-7-diphenylphosphanyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl acetate
CID 73058964
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]sulfanyl]oxan-2-yl]methyl acetate
CID 101090345
[(3aS,6S)-6-tert-butylsulfanyl-7-diphenylphosphanyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
CID 134835533
[(6R)-6-tert-butylsulfanyl-7-diphenylphosphanyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
CID 134864636
[(6S)-6-tert-butylsulfanyl-7-diphenylphosphanyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
CID 134864703
(2R)-4-[tert-butyl(diphenyl)silyl]oxy-1-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-dithian-2-yl]butan-2-ol
CID 134878532
[(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
[(7R,10R,11R)-11-acetyloxy-7-[tert-butyl(diphenyl)silyl]oxy-1,5-dithiaspiro[5.5]undecan-10-yl] acetate
CID 135013978

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,7R,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
The IUPAC name of [(3aS,4R,7R,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate (CID 91527637) is [(3aS,4R,7R,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate.
What is the SMILES notation for [(3aS,4R,7R,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
The canonical SMILES for [(3aS,4R,7R,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate is CCSC1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(C)=O.
What is the InChIKey of [(3aS,4R,7R,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
The InChIKey is MSXQYIYEWISPHW-TYQVVOABSA-N. The full InChI is InChI=1S/C29H40O6SSi/c1-8-36-27-26(32-20(2)30)25-24(34-29(6,7)35-25)23(33-27)19-31-37(28(3,4)5,21-15-11-9-12-16-21)22-17-13-10-14-18-22/h9-18,23-27H,8,19H2,1-7H3/t23-,24+,25+,26-,27?/m1/s1.
What are the key properties of [(3aS,4R,7R,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
[(3aS,4R,7R,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate has a molecular weight of 544.79 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,7R,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate is sourced from PubChem (CID 91527637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).