tert-butyl-[[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethoxycyclobutyl]methoxy]-diphenylsilane

C40H52O4Si2 — CID 158489976

IUPACtert-butyl-[[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethoxycyclobutyl]methoxy]-diphenylsilane
SMILESCOC1(OC)C[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C40H52O4Si2/c1-38(2,3)45(33-21-13-9-14-22-33,34-23-15-10-16-24-34)43-30-32-29-40(41-7,42-8)37(32)31-44-46(39(4,5)6,35-25-17-11-18-26-35)36-27-19-12-20-28-36/h9-28,32,37H,29-31H2,1-8H3/t32-,37-/m1/s1
InChIKeyHIOPQANIAPDOKJ-WECIHKQLSA-N
MW653.02 g/mol
LogP6.76
Rot. Bonds12

About tert-butyl-[[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethoxycyclobutyl]methoxy]-diphenylsilane

tert-butyl-[[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethoxycyclobutyl]methoxy]-diphenylsilane (PubChem CID 158489976) has the molecular formula C40H52O4Si2 and a molecular weight of 653.02 g/mol. Its IUPAC name is tert-butyl-[[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethoxycyclobutyl]methoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethoxycyclobutyl]methoxy]-diphenylsilane
PubChem CID158489976
Molecular FormulaC40H52O4Si2
Molecular Weight653.02 g/mol
Exact Mass652.34
IUPAC Nametert-butyl-[[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethoxycyclobutyl]methoxy]-diphenylsilane
SMILESCOC1(OC)C[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C40H52O4Si2/c1-38(2,3)45(33-21-13-9-14-22-33,34-23-15-10-16-24-34)43-30-32-29-40(41-7,42-8)37(32)31-44-46(39(4,5)6,35-25-17-11-18-26-35)36-27-19-12-20-28-36/h9-28,32,37H,29-31H2,1-8H3/t32-,37-/m1/s1
InChIKeyHIOPQANIAPDOKJ-WECIHKQLSA-N
XLogP6.76
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.02
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[[(1S,2S)-2-(1-tert-butylsilyloxyethenyl)-3,3-dimethoxycyclobutyl]methoxy]-diphenylsilane
CID 174024292
tert-butyl-[[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(methylsulfanyl)cyclobutyl]methoxy]-diphenylsilane;[(1S,2S)-2-(hydroxymethyl)-3,3-bis(methylsulfanyl)cyclobutyl]methanol
CID 160586441
(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-ol
CID 174251063
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-ol
CID 74035630
tert-butyl-[[(3R,4R)-4-methoxyoxolan-3-yl]methoxy]-diphenylsilane
CID 67077747
tert-butyl-[(2-methylcyclopentyl)methoxy]-diphenylsilane
CID 123161962
cis-(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carbaldehyde;cis-(1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carbaldehyde
CID 162119958
1-bicyclo[1.1.1]pentanylmethoxy-tert-butyl-diphenylsilane
CID 142733105
tert-butyl-[(2,6-dimethoxycyclohexa-2,5-dien-1-yl)methoxy]-diphenylsilane
CID 603410
[(1R,2R)-2-(bromomethyl)cyclopentyl]methoxy-tert-butyl-diphenylsilane
CID 171429782
[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-difluorocyclopropyl]methanol
CID 58682742
(2S,3S,4aR,6S,7S,8aS,9aR,10aR)-6,7-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2,3-diol
CID 100959653

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethoxycyclobutyl]methoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethoxycyclobutyl]methoxy]-diphenylsilane (CID 158489976) is tert-butyl-[[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethoxycyclobutyl]methoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethoxycyclobutyl]methoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethoxycyclobutyl]methoxy]-diphenylsilane is COC1(OC)C[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl-[[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethoxycyclobutyl]methoxy]-diphenylsilane?
The InChIKey is HIOPQANIAPDOKJ-WECIHKQLSA-N. The full InChI is InChI=1S/C40H52O4Si2/c1-38(2,3)45(33-21-13-9-14-22-33,34-23-15-10-16-24-34)43-30-32-29-40(41-7,42-8)37(32)31-44-46(39(4,5)6,35-25-17-11-18-26-35)36-27-19-12-20-28-36/h9-28,32,37H,29-31H2,1-8H3/t32-,37-/m1/s1.
What are the key properties of tert-butyl-[[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethoxycyclobutyl]methoxy]-diphenylsilane?
tert-butyl-[[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethoxycyclobutyl]methoxy]-diphenylsilane has a molecular weight of 653.02 g/mol, XLogP of 6.76, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethoxycyclobutyl]methoxy]-diphenylsilane is sourced from PubChem (CID 158489976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).