methyl 4-[3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyloxan-2-yl]sulfanylbutanoate

C31H44O6SSi — CID 20739086

IUPACmethyl 4-[3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyloxan-2-yl]sulfanylbutanoate
SMILESCOC(=O)CCCSC1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(C)C(C)C1OC(C)=O
InChIInChI=1S/C31H44O6SSi/c1-22-23(2)29(36-24(3)32)30(38-20-14-19-28(33)34-7)37-27(22)21-35-39(31(4,5)6,25-15-10-8-11-16-25)26-17-12-9-13-18-26/h8-13,15-18,22-23,27,29-30H,14,19-21H2,1-7H3
InChIKeyQDVCYWYBOIUYCQ-UHFFFAOYSA-N
MW572.84 g/mol
LogP5.18
Rot. Bonds11

About methyl 4-[3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyloxan-2-yl]sulfanylbutanoate

methyl 4-[3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyloxan-2-yl]sulfanylbutanoate (PubChem CID 20739086) has the molecular formula C31H44O6SSi and a molecular weight of 572.84 g/mol. Its IUPAC name is methyl 4-[3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyloxan-2-yl]sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 4-[3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyloxan-2-yl]sulfanylbutanoate
PubChem CID20739086
Molecular FormulaC31H44O6SSi
Molecular Weight572.84 g/mol
Exact Mass572.26
IUPAC Namemethyl 4-[3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyloxan-2-yl]sulfanylbutanoate
SMILESCOC(=O)CCCSC1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(C)C(C)C1OC(C)=O
InChIInChI=1S/C31H44O6SSi/c1-22-23(2)29(36-24(3)32)30(38-20-14-19-28(33)34-7)37-27(22)21-35-39(31(4,5)6,25-15-10-8-11-16-25)26-17-12-9-13-18-26/h8-13,15-18,22-23,27,29-30H,14,19-21H2,1-7H3
InChIKeyQDVCYWYBOIUYCQ-UHFFFAOYSA-N
XLogP5.18
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.84
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyloxan-2-yl]sulfanylbutanoate?
The IUPAC name of methyl 4-[3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyloxan-2-yl]sulfanylbutanoate (CID 20739086) is methyl 4-[3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyloxan-2-yl]sulfanylbutanoate.
What is the SMILES notation for methyl 4-[3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyloxan-2-yl]sulfanylbutanoate?
The canonical SMILES for methyl 4-[3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyloxan-2-yl]sulfanylbutanoate is COC(=O)CCCSC1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(C)C(C)C1OC(C)=O.
What is the InChIKey of methyl 4-[3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyloxan-2-yl]sulfanylbutanoate?
The InChIKey is QDVCYWYBOIUYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O6SSi/c1-22-23(2)29(36-24(3)32)30(38-20-14-19-28(33)34-7)37-27(22)21-35-39(31(4,5)6,25-15-10-8-11-16-25)26-17-12-9-13-18-26/h8-13,15-18,22-23,27,29-30H,14,19-21H2,1-7H3.
What are the key properties of methyl 4-[3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyloxan-2-yl]sulfanylbutanoate?
methyl 4-[3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyloxan-2-yl]sulfanylbutanoate has a molecular weight of 572.84 g/mol, XLogP of 5.18, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyloxan-2-yl]sulfanylbutanoate is sourced from PubChem (CID 20739086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).