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

C27H38O7SSi — CID 20739089

IUPACmethyl 4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylbutanoate
SMILESCOC(=O)CCCSC1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(O)C(O)C1O
InChIInChI=1S/C27H38O7SSi/c1-27(2,3)36(19-12-7-5-8-13-19,20-14-9-6-10-15-20)33-18-21-23(29)24(30)25(31)26(34-21)35-17-11-16-22(28)32-4/h5-10,12-15,21,23-26,29-31H,11,16-18H2,1-4H3
InChIKeyAAAOYIHNUZCDHF-UHFFFAOYSA-N
MW534.75 g/mol
LogP2.06
Rot. Bonds10

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

methyl 4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylbutanoate (PubChem CID 20739089) has the molecular formula C27H38O7SSi and a molecular weight of 534.75 g/mol. Its IUPAC name is methyl 4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylbutanoate
PubChem CID20739089
Molecular FormulaC27H38O7SSi
Molecular Weight534.75 g/mol
Exact Mass534.21
IUPAC Namemethyl 4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylbutanoate
SMILESCOC(=O)CCCSC1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(O)C(O)C1O
InChIInChI=1S/C27H38O7SSi/c1-27(2,3)36(19-12-7-5-8-13-19,20-14-9-6-10-15-20)33-18-21-23(29)24(30)25(31)26(34-21)35-17-11-16-22(28)32-4/h5-10,12-15,21,23-26,29-31H,11,16-18H2,1-4H3
InChIKeyAAAOYIHNUZCDHF-UHFFFAOYSA-N
XLogP2.06
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.75
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylbutanoate?
The IUPAC name of methyl 4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylbutanoate (CID 20739089) is methyl 4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylbutanoate.
What is the SMILES notation for methyl 4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylbutanoate?
The canonical SMILES for methyl 4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylbutanoate is COC(=O)CCCSC1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(O)C(O)C1O.
What is the InChIKey of methyl 4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylbutanoate?
The InChIKey is AAAOYIHNUZCDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O7SSi/c1-27(2,3)36(19-12-7-5-8-13-19,20-14-9-6-10-15-20)33-18-21-23(29)24(30)25(31)26(34-21)35-17-11-16-22(28)32-4/h5-10,12-15,21,23-26,29-31H,11,16-18H2,1-4H3.
What are the key properties of methyl 4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylbutanoate?
methyl 4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylbutanoate has a molecular weight of 534.75 g/mol, XLogP of 2.06, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylbutanoate is sourced from PubChem (CID 20739089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).