methyl 4-[[7-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate

C32H44O8SSi — CID 20739083

IUPACmethyl 4-[[7-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate
SMILESCOC(=O)CCCSC1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C2OC(C)(C)OC2C1OC(C)=O
InChIInChI=1S/C32H44O8SSi/c1-22(33)37-29-28-27(39-32(5,6)40-28)25(38-30(29)41-20-14-19-26(34)35-7)21-36-42(31(2,3)4,23-15-10-8-11-16-23)24-17-12-9-13-18-24/h8-13,15-18,25,27-30H,14,19-21H2,1-7H3
InChIKeyAOYNURIEGXTIJX-UHFFFAOYSA-N
MW616.85 g/mol
LogP4.43
Rot. Bonds11

About methyl 4-[[7-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate

methyl 4-[[7-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate (PubChem CID 20739083) has the molecular formula C32H44O8SSi and a molecular weight of 616.85 g/mol. Its IUPAC name is methyl 4-[[7-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[[7-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate
PubChem CID20739083
Molecular FormulaC32H44O8SSi
Molecular Weight616.85 g/mol
Exact Mass616.25
IUPAC Namemethyl 4-[[7-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate
SMILESCOC(=O)CCCSC1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C2OC(C)(C)OC2C1OC(C)=O
InChIInChI=1S/C32H44O8SSi/c1-22(33)37-29-28-27(39-32(5,6)40-28)25(38-30(29)41-20-14-19-26(34)35-7)21-36-42(31(2,3)4,23-15-10-8-11-16-23)24-17-12-9-13-18-24/h8-13,15-18,25,27-30H,14,19-21H2,1-7H3
InChIKeyAOYNURIEGXTIJX-UHFFFAOYSA-N
XLogP4.43
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.85
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 4-[[7-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate 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
1-O-t-Butyldiphenylsilyl-4,5,6-tri-O-butyryl-2,3-O-cyclohexylidene-myo-inositol
CID 44968060
(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
[(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)-2,2-dimethyl-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
CID 135022561
tert-butyl-diphenyl-[[(3S,4R,6R)-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]-3,4-bis(triethylsilyloxy)oxan-2-yl]methoxy]silane
CID 135022874
[(3aS,4R,7R,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2,2-dimethylpropanoate
CID 11307294
(3aR,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 5479074

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[7-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate?
The IUPAC name of methyl 4-[[7-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate (CID 20739083) is methyl 4-[[7-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate.
What is the SMILES notation for methyl 4-[[7-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate?
The canonical SMILES for methyl 4-[[7-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate is COC(=O)CCCSC1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C2OC(C)(C)OC2C1OC(C)=O.
What is the InChIKey of methyl 4-[[7-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate?
The InChIKey is AOYNURIEGXTIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44O8SSi/c1-22(33)37-29-28-27(39-32(5,6)40-28)25(38-30(29)41-20-14-19-26(34)35-7)21-36-42(31(2,3)4,23-15-10-8-11-16-23)24-17-12-9-13-18-24/h8-13,15-18,25,27-30H,14,19-21H2,1-7H3.
What are the key properties of methyl 4-[[7-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate?
methyl 4-[[7-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate has a molecular weight of 616.85 g/mol, XLogP of 4.43, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[7-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoate is sourced from PubChem (CID 20739083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).