[3-[bis(phenylmethoxy)methyl]-2-bromocyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane

C27H37BrO3Si — CID 10984127

IUPAC[3-[bis(phenylmethoxy)methyl]-2-bromocyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC1CCCC(C(OCc2ccccc2)OCc2ccccc2)=C1Br
InChIInChI=1S/C27H37BrO3Si/c1-27(2,3)32(4,5)31-24-18-12-17-23(25(24)28)26(29-19-21-13-8-6-9-14-21)30-20-22-15-10-7-11-16-22/h6-11,13-16,24,26H,12,17-20H2,1-5H3
InChIKeyGIOCVFVDMVGEBM-UHFFFAOYSA-N
MW517.58 g/mol
LogP7.97
Rot. Bonds9

About [3-[bis(phenylmethoxy)methyl]-2-bromocyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane

[3-[bis(phenylmethoxy)methyl]-2-bromocyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 10984127) has the molecular formula C27H37BrO3Si and a molecular weight of 517.58 g/mol. Its IUPAC name is [3-[bis(phenylmethoxy)methyl]-2-bromocyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[3-[bis(phenylmethoxy)methyl]-2-bromocyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane
PubChem CID10984127
Molecular FormulaC27H37BrO3Si
Molecular Weight517.58 g/mol
Exact Mass516.17
IUPAC Name[3-[bis(phenylmethoxy)methyl]-2-bromocyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC1CCCC(C(OCc2ccccc2)OCc2ccccc2)=C1Br
InChIInChI=1S/C27H37BrO3Si/c1-27(2,3)32(4,5)31-24-18-12-17-23(25(24)28)26(29-19-21-13-8-6-9-14-21)30-20-22-15-10-7-11-16-22/h6-11,13-16,24,26H,12,17-20H2,1-5H3
InChIKeyGIOCVFVDMVGEBM-UHFFFAOYSA-N
XLogP7.97
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.58
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(1R,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxycyclohexan-1-ol
CID 10616882
(2S,3R)-3-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(iodomethyl)oxolan-2-yl]-3-phenylmethoxypropane-1,2-diol
CID 10029709
tert-butyl-dimethyl-[(3S,4S)-4-phenylmethoxypent-1-en-3-yl]oxysilane
CID 138976638
(3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol
CID 101106224
2-[(2R,6S)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexylidene]ethoxy-tert-butyl-dimethylsilane
CID 146028802
[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-4-phenylmethoxycyclohexyl]oxy-trimethylsilane
CID 69221975
benzyl 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate
CID 160532130
tert-butyl-dimethyl-(2,3,4,5-tetrahydro-1H-1-benzazepin-5-yloxy)silane
CID 69220700
tert-butyl-[3-(cyclohexen-1-yl)-3-phenylmethoxyprop-1-ynoxy]-dimethylsilane
CID 101185114
[(2R,3R,5R)-5-benzyl-2-prop-2-enyloxolan-3-yl]oxy-tert-butyl-dimethylsilane
CID 42643409
tert-butyl-[[(8R,9S,10S,11R)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.6]dodecan-11-yl]oxy]-dimethylsilane
CID 11319886
(3S)-3-bromo-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-4-phenylmethoxybutan-2-one
CID 100947243

Frequently Asked Questions

What is the IUPAC name of [3-[bis(phenylmethoxy)methyl]-2-bromocyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [3-[bis(phenylmethoxy)methyl]-2-bromocyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane (CID 10984127) is [3-[bis(phenylmethoxy)methyl]-2-bromocyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [3-[bis(phenylmethoxy)methyl]-2-bromocyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [3-[bis(phenylmethoxy)methyl]-2-bromocyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OC1CCCC(C(OCc2ccccc2)OCc2ccccc2)=C1Br.
What is the InChIKey of [3-[bis(phenylmethoxy)methyl]-2-bromocyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is GIOCVFVDMVGEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37BrO3Si/c1-27(2,3)32(4,5)31-24-18-12-17-23(25(24)28)26(29-19-21-13-8-6-9-14-21)30-20-22-15-10-7-11-16-22/h6-11,13-16,24,26H,12,17-20H2,1-5H3.
What are the key properties of [3-[bis(phenylmethoxy)methyl]-2-bromocyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane?
[3-[bis(phenylmethoxy)methyl]-2-bromocyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 517.58 g/mol, XLogP of 7.97, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[bis(phenylmethoxy)methyl]-2-bromocyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10984127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).