tert-butyl-[3-[(2S,3S)-2-(4,4-dimethoxybutyl)-3-methyl-3,4-dihydro-2H-pyran-6-yl]propoxy]-diphenylsilane

C31H46O4Si — CID 135066881

IUPACtert-butyl-[3-[(2S,3S)-2-(4,4-dimethoxybutyl)-3-methyl-3,4-dihydro-2H-pyran-6-yl]propoxy]-diphenylsilane
SMILESCOC(CCC[C@@H]1OC(CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)=CC[C@@H]1C)OC
InChIInChI=1S/C31H46O4Si/c1-25-22-23-26(35-29(25)20-13-21-30(32-5)33-6)15-14-24-34-36(31(2,3)4,27-16-9-7-10-17-27)28-18-11-8-12-19-28/h7-12,16-19,23,25,29-30H,13-15,20-22,24H2,1-6H3/t25-,29-/m0/s1
InChIKeyCDJBCTOFHVERRN-SVEHJYQDSA-N
MW510.79 g/mol
LogP6.44
Rot. Bonds13

About tert-butyl-[3-[(2S,3S)-2-(4,4-dimethoxybutyl)-3-methyl-3,4-dihydro-2H-pyran-6-yl]propoxy]-diphenylsilane

tert-butyl-[3-[(2S,3S)-2-(4,4-dimethoxybutyl)-3-methyl-3,4-dihydro-2H-pyran-6-yl]propoxy]-diphenylsilane (PubChem CID 135066881) has the molecular formula C31H46O4Si and a molecular weight of 510.79 g/mol. Its IUPAC name is tert-butyl-[3-[(2S,3S)-2-(4,4-dimethoxybutyl)-3-methyl-3,4-dihydro-2H-pyran-6-yl]propoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[3-[(2S,3S)-2-(4,4-dimethoxybutyl)-3-methyl-3,4-dihydro-2H-pyran-6-yl]propoxy]-diphenylsilane
PubChem CID135066881
Molecular FormulaC31H46O4Si
Molecular Weight510.79 g/mol
Exact Mass510.32
IUPAC Nametert-butyl-[3-[(2S,3S)-2-(4,4-dimethoxybutyl)-3-methyl-3,4-dihydro-2H-pyran-6-yl]propoxy]-diphenylsilane
SMILESCOC(CCC[C@@H]1OC(CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)=CC[C@@H]1C)OC
InChIInChI=1S/C31H46O4Si/c1-25-22-23-26(35-29(25)20-13-21-30(32-5)33-6)15-14-24-34-36(31(2,3)4,27-16-9-7-10-17-27)28-18-11-8-12-19-28/h7-12,16-19,23,25,29-30H,13-15,20-22,24H2,1-6H3/t25-,29-/m0/s1
InChIKeyCDJBCTOFHVERRN-SVEHJYQDSA-N
XLogP6.44
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.79
LogP ≤ 56.44
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[(2S,3S)-2-(4,4-dimethoxybutyl)-3-methyl-3,4-dihydro-2H-pyran-6-yl]propoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[3-[(2S,3S)-2-(4,4-dimethoxybutyl)-3-methyl-3,4-dihydro-2H-pyran-6-yl]propoxy]-diphenylsilane (CID 135066881) is tert-butyl-[3-[(2S,3S)-2-(4,4-dimethoxybutyl)-3-methyl-3,4-dihydro-2H-pyran-6-yl]propoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[3-[(2S,3S)-2-(4,4-dimethoxybutyl)-3-methyl-3,4-dihydro-2H-pyran-6-yl]propoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[3-[(2S,3S)-2-(4,4-dimethoxybutyl)-3-methyl-3,4-dihydro-2H-pyran-6-yl]propoxy]-diphenylsilane is COC(CCC[C@@H]1OC(CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)=CC[C@@H]1C)OC.
What is the InChIKey of tert-butyl-[3-[(2S,3S)-2-(4,4-dimethoxybutyl)-3-methyl-3,4-dihydro-2H-pyran-6-yl]propoxy]-diphenylsilane?
The InChIKey is CDJBCTOFHVERRN-SVEHJYQDSA-N. The full InChI is InChI=1S/C31H46O4Si/c1-25-22-23-26(35-29(25)20-13-21-30(32-5)33-6)15-14-24-34-36(31(2,3)4,27-16-9-7-10-17-27)28-18-11-8-12-19-28/h7-12,16-19,23,25,29-30H,13-15,20-22,24H2,1-6H3/t25-,29-/m0/s1.
What are the key properties of tert-butyl-[3-[(2S,3S)-2-(4,4-dimethoxybutyl)-3-methyl-3,4-dihydro-2H-pyran-6-yl]propoxy]-diphenylsilane?
tert-butyl-[3-[(2S,3S)-2-(4,4-dimethoxybutyl)-3-methyl-3,4-dihydro-2H-pyran-6-yl]propoxy]-diphenylsilane has a molecular weight of 510.79 g/mol, XLogP of 6.44, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[(2S,3S)-2-(4,4-dimethoxybutyl)-3-methyl-3,4-dihydro-2H-pyran-6-yl]propoxy]-diphenylsilane is sourced from PubChem (CID 135066881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).