tert-butyl-[2-[(4S,6R)-6-[(2S)-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-4-phenylmethoxybutyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane

C45H60O6Si — CID 53362817

IUPACtert-butyl-[2-[(4S,6R)-6-[(2S)-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-4-phenylmethoxybutyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
SMILESCOc1ccc(CO[C@@H](C[C@H]2C[C@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC(C)(C)O2)C(C)(C)COCc2ccccc2)cc1
InChIInChI=1S/C45H60O6Si/c1-43(2,3)52(40-20-14-10-15-21-40,41-22-16-11-17-23-41)49-29-28-38-30-39(51-45(6,7)50-38)31-42(48-33-36-24-26-37(46-8)27-25-36)44(4,5)34-47-32-35-18-12-9-13-19-35/h9-27,38-39,42H,28-34H2,1-8H3/t38-,39+,42-/m0/s1
InChIKeyNYIJVYZBSLGDFY-RDFJTFJDSA-N
MW725.06 g/mol
LogP9.09
Rot. Bonds17

About tert-butyl-[2-[(4S,6R)-6-[(2S)-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-4-phenylmethoxybutyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane

tert-butyl-[2-[(4S,6R)-6-[(2S)-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-4-phenylmethoxybutyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane (PubChem CID 53362817) has the molecular formula C45H60O6Si and a molecular weight of 725.06 g/mol. Its IUPAC name is tert-butyl-[2-[(4S,6R)-6-[(2S)-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-4-phenylmethoxybutyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[2-[(4S,6R)-6-[(2S)-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-4-phenylmethoxybutyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
PubChem CID53362817
Molecular FormulaC45H60O6Si
Molecular Weight725.06 g/mol
Exact Mass724.42
IUPAC Nametert-butyl-[2-[(4S,6R)-6-[(2S)-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-4-phenylmethoxybutyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
SMILESCOc1ccc(CO[C@@H](C[C@H]2C[C@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC(C)(C)O2)C(C)(C)COCc2ccccc2)cc1
InChIInChI=1S/C45H60O6Si/c1-43(2,3)52(40-20-14-10-15-21-40,41-22-16-11-17-23-41)49-29-28-38-30-39(51-45(6,7)50-38)31-42(48-33-36-24-26-37(46-8)27-25-36)44(4,5)34-47-32-35-18-12-9-13-19-35/h9-27,38-39,42H,28-34H2,1-8H3/t38-,39+,42-/m0/s1
InChIKeyNYIJVYZBSLGDFY-RDFJTFJDSA-N
XLogP9.09
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.06
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[(4S,6R)-6-[(2S)-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-4-phenylmethoxybutyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[2-[(4S,6R)-6-[(2S)-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-4-phenylmethoxybutyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane (CID 53362817) is tert-butyl-[2-[(4S,6R)-6-[(2S)-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-4-phenylmethoxybutyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[2-[(4S,6R)-6-[(2S)-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-4-phenylmethoxybutyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[2-[(4S,6R)-6-[(2S)-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-4-phenylmethoxybutyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane is COc1ccc(CO[C@@H](C[C@H]2C[C@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC(C)(C)O2)C(C)(C)COCc2ccccc2)cc1.
What is the InChIKey of tert-butyl-[2-[(4S,6R)-6-[(2S)-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-4-phenylmethoxybutyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane?
The InChIKey is NYIJVYZBSLGDFY-RDFJTFJDSA-N. The full InChI is InChI=1S/C45H60O6Si/c1-43(2,3)52(40-20-14-10-15-21-40,41-22-16-11-17-23-41)49-29-28-38-30-39(51-45(6,7)50-38)31-42(48-33-36-24-26-37(46-8)27-25-36)44(4,5)34-47-32-35-18-12-9-13-19-35/h9-27,38-39,42H,28-34H2,1-8H3/t38-,39+,42-/m0/s1.
What are the key properties of tert-butyl-[2-[(4S,6R)-6-[(2S)-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-4-phenylmethoxybutyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane?
tert-butyl-[2-[(4S,6R)-6-[(2S)-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-4-phenylmethoxybutyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane has a molecular weight of 725.06 g/mol, XLogP of 9.09, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[(4S,6R)-6-[(2S)-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-4-phenylmethoxybutyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane is sourced from PubChem (CID 53362817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).