tert-butyl-[[(1S,2S)-2-(1-tert-butylsilyloxyethenyl)-3,3-dimethoxycyclobutyl]methoxy]-diphenylsilane

C29H44O4Si2 — CID 174024292

IUPACtert-butyl-[[(1S,2S)-2-(1-tert-butylsilyloxyethenyl)-3,3-dimethoxycyclobutyl]methoxy]-diphenylsilane
SMILESC=C(O[SiH2]C(C)(C)C)[C@@H]1[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1(OC)OC
InChIInChI=1S/C29H44O4Si2/c1-22(33-34-27(2,3)4)26-23(20-29(26,30-8)31-9)21-32-35(28(5,6)7,24-16-12-10-13-17-24)25-18-14-11-15-19-25/h10-19,23,26H,1,20-21,34H2,2-9H3/t23-,26-/m1/s1
InChIKeyABPQVAKSSPIXJE-ZEQKJWHPSA-N
MW512.84 g/mol
LogP5.02
Rot. Bonds10

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

tert-butyl-[[(1S,2S)-2-(1-tert-butylsilyloxyethenyl)-3,3-dimethoxycyclobutyl]methoxy]-diphenylsilane (PubChem CID 174024292) has the molecular formula C29H44O4Si2 and a molecular weight of 512.84 g/mol. Its IUPAC name is tert-butyl-[[(1S,2S)-2-(1-tert-butylsilyloxyethenyl)-3,3-dimethoxycyclobutyl]methoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[[(1S,2S)-2-(1-tert-butylsilyloxyethenyl)-3,3-dimethoxycyclobutyl]methoxy]-diphenylsilane
PubChem CID174024292
Molecular FormulaC29H44O4Si2
Molecular Weight512.84 g/mol
Exact Mass512.28
IUPAC Nametert-butyl-[[(1S,2S)-2-(1-tert-butylsilyloxyethenyl)-3,3-dimethoxycyclobutyl]methoxy]-diphenylsilane
SMILESC=C(O[SiH2]C(C)(C)C)[C@@H]1[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1(OC)OC
InChIInChI=1S/C29H44O4Si2/c1-22(33-34-27(2,3)4)26-23(20-29(26,30-8)31-9)21-32-35(28(5,6)7,24-16-12-10-13-17-24)25-18-14-11-15-19-25/h10-19,23,26H,1,20-21,34H2,2-9H3/t23-,26-/m1/s1
InChIKeyABPQVAKSSPIXJE-ZEQKJWHPSA-N
XLogP5.02
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.84
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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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Related Compounds

tert-butyl-[[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethoxycyclobutyl]methoxy]-diphenylsilane
CID 158489976
(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-[(2,6-dimethoxycyclohexa-2,5-dien-1-yl)methoxy]-diphenylsilane
CID 603410
[(1R,2R)-2-(bromomethyl)cyclopentyl]methoxy-tert-butyl-diphenylsilane
CID 171429782
(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
[(2S,3S,5R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]methanol
CID 91510832
tert-butyl-[[(3R,4R)-4-methoxyoxolan-3-yl]methoxy]-diphenylsilane
CID 67077747
[(3S,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-yl]methanol
CID 178119164
2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]acetic acid
CID 146157316
(1S,2S,3R,5S,6R)-3,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]bicyclo[3.1.0]hexan-2-ol
CID 101191463
tert-butyl-[(2-methylcyclopentyl)methoxy]-diphenylsilane
CID 123161962

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1S,2S)-2-(1-tert-butylsilyloxyethenyl)-3,3-dimethoxycyclobutyl]methoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[[(1S,2S)-2-(1-tert-butylsilyloxyethenyl)-3,3-dimethoxycyclobutyl]methoxy]-diphenylsilane (CID 174024292) is tert-butyl-[[(1S,2S)-2-(1-tert-butylsilyloxyethenyl)-3,3-dimethoxycyclobutyl]methoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[[(1S,2S)-2-(1-tert-butylsilyloxyethenyl)-3,3-dimethoxycyclobutyl]methoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[[(1S,2S)-2-(1-tert-butylsilyloxyethenyl)-3,3-dimethoxycyclobutyl]methoxy]-diphenylsilane is C=C(O[SiH2]C(C)(C)C)[C@@H]1[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1(OC)OC.
What is the InChIKey of tert-butyl-[[(1S,2S)-2-(1-tert-butylsilyloxyethenyl)-3,3-dimethoxycyclobutyl]methoxy]-diphenylsilane?
The InChIKey is ABPQVAKSSPIXJE-ZEQKJWHPSA-N. The full InChI is InChI=1S/C29H44O4Si2/c1-22(33-34-27(2,3)4)26-23(20-29(26,30-8)31-9)21-32-35(28(5,6)7,24-16-12-10-13-17-24)25-18-14-11-15-19-25/h10-19,23,26H,1,20-21,34H2,2-9H3/t23-,26-/m1/s1.
What are the key properties of tert-butyl-[[(1S,2S)-2-(1-tert-butylsilyloxyethenyl)-3,3-dimethoxycyclobutyl]methoxy]-diphenylsilane?
tert-butyl-[[(1S,2S)-2-(1-tert-butylsilyloxyethenyl)-3,3-dimethoxycyclobutyl]methoxy]-diphenylsilane has a molecular weight of 512.84 g/mol, XLogP of 5.02, 10 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-(1-tert-butylsilyloxyethenyl)-3,3-dimethoxycyclobutyl]methoxy]-diphenylsilane is sourced from PubChem (CID 174024292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).