[(2S,3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-decyl-3,6-dihydro-2H-pyran-3-yl] acetate

C34H50O4Si — CID 11017096

IUPAC[(2S,3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-decyl-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCCCCCCCCCC[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C=C[C@H]1OC(C)=O
InChIInChI=1S/C34H50O4Si/c1-6-7-8-9-10-11-12-19-24-32-33(37-28(2)35)26-25-29(38-32)27-36-39(34(3,4)5,30-20-15-13-16-21-30)31-22-17-14-18-23-31/h13-18,20-23,25-26,29,32-33H,6-12,19,24,27H2,1-5H3/t29-,32-,33+/m0/s1
InChIKeyJBOCVMWSNQYFGU-QPWONNCLSA-N
MW550.86 g/mol
LogP7.35
Rot. Bonds15

About [(2S,3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-decyl-3,6-dihydro-2H-pyran-3-yl] acetate

[(2S,3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-decyl-3,6-dihydro-2H-pyran-3-yl] acetate (PubChem CID 11017096) has the molecular formula C34H50O4Si and a molecular weight of 550.86 g/mol. Its IUPAC name is [(2S,3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-decyl-3,6-dihydro-2H-pyran-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-decyl-3,6-dihydro-2H-pyran-3-yl] acetate
PubChem CID11017096
Molecular FormulaC34H50O4Si
Molecular Weight550.86 g/mol
Exact Mass550.35
IUPAC Name[(2S,3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-decyl-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCCCCCCCCCC[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C=C[C@H]1OC(C)=O
InChIInChI=1S/C34H50O4Si/c1-6-7-8-9-10-11-12-19-24-32-33(37-28(2)35)26-25-29(38-32)27-36-39(34(3,4)5,30-20-15-13-16-21-30)31-22-17-14-18-23-31/h13-18,20-23,25-26,29,32-33H,6-12,19,24,27H2,1-5H3/t29-,32-,33+/m0/s1
InChIKeyJBOCVMWSNQYFGU-QPWONNCLSA-N
XLogP7.35
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.86
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-decyl-3,6-dihydro-2H-pyran-3-yl] acetate?
The IUPAC name of [(2S,3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-decyl-3,6-dihydro-2H-pyran-3-yl] acetate (CID 11017096) is [(2S,3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-decyl-3,6-dihydro-2H-pyran-3-yl] acetate.
What is the SMILES notation for [(2S,3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-decyl-3,6-dihydro-2H-pyran-3-yl] acetate?
The canonical SMILES for [(2S,3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-decyl-3,6-dihydro-2H-pyran-3-yl] acetate is CCCCCCCCCC[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C=C[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-decyl-3,6-dihydro-2H-pyran-3-yl] acetate?
The InChIKey is JBOCVMWSNQYFGU-QPWONNCLSA-N. The full InChI is InChI=1S/C34H50O4Si/c1-6-7-8-9-10-11-12-19-24-32-33(37-28(2)35)26-25-29(38-32)27-36-39(34(3,4)5,30-20-15-13-16-21-30)31-22-17-14-18-23-31/h13-18,20-23,25-26,29,32-33H,6-12,19,24,27H2,1-5H3/t29-,32-,33+/m0/s1.
What are the key properties of [(2S,3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-decyl-3,6-dihydro-2H-pyran-3-yl] acetate?
[(2S,3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-decyl-3,6-dihydro-2H-pyran-3-yl] acetate has a molecular weight of 550.86 g/mol, XLogP of 7.35, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-decyl-3,6-dihydro-2H-pyran-3-yl] acetate is sourced from PubChem (CID 11017096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).