2-[(1S)-6-bromo-3,4-dihydro-1H-isochromen-1-yl]ethoxy-tert-butyl-diphenylsilane

C27H31BrO2Si — CID 69307312

IUPAC2-[(1S)-6-bromo-3,4-dihydro-1H-isochromen-1-yl]ethoxy-tert-butyl-diphenylsilane
SMILESCC(C)(C)[Si](OCC[C@@H]1OCCc2cc(Br)ccc21)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H31BrO2Si/c1-27(2,3)31(23-10-6-4-7-11-23,24-12-8-5-9-13-24)30-19-17-26-25-15-14-22(28)20-21(25)16-18-29-26/h4-15,20,26H,16-19H2,1-3H3/t26-/m0/s1
InChIKeyMBNUUMJATWEFRH-SANMLTNESA-N
MW495.53 g/mol
LogP6.03
Rot. Bonds6

About 2-[(1S)-6-bromo-3,4-dihydro-1H-isochromen-1-yl]ethoxy-tert-butyl-diphenylsilane

2-[(1S)-6-bromo-3,4-dihydro-1H-isochromen-1-yl]ethoxy-tert-butyl-diphenylsilane (PubChem CID 69307312) has the molecular formula C27H31BrO2Si and a molecular weight of 495.53 g/mol. Its IUPAC name is 2-[(1S)-6-bromo-3,4-dihydro-1H-isochromen-1-yl]ethoxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name2-[(1S)-6-bromo-3,4-dihydro-1H-isochromen-1-yl]ethoxy-tert-butyl-diphenylsilane
PubChem CID69307312
Molecular FormulaC27H31BrO2Si
Molecular Weight495.53 g/mol
Exact Mass494.13
IUPAC Name2-[(1S)-6-bromo-3,4-dihydro-1H-isochromen-1-yl]ethoxy-tert-butyl-diphenylsilane
SMILESCC(C)(C)[Si](OCC[C@@H]1OCCc2cc(Br)ccc21)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H31BrO2Si/c1-27(2,3)31(23-10-6-4-7-11-23,24-12-8-5-9-13-24)30-19-17-26-25-15-14-22(28)20-21(25)16-18-29-26/h4-15,20,26H,16-19H2,1-3H3/t26-/m0/s1
InChIKeyMBNUUMJATWEFRH-SANMLTNESA-N
XLogP6.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.53
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-3-methyl-3,4-dihydro-1H-2-benzopyran
CID 177799177
[1-(4-Bromophenyl)-3-phenylmethoxypropan-2-yl]oxy-tert-butyl-dimethylsilane
CID 10982958
(2S,4S)-4-[(R)-[(1S,2S,4aS,10aR)-7-bromo-1,4a-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol
CID 24897376
(4S,4aR,10bR)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene
CID 54753883
(1S)-1-(4-bromophenyl)-3-phenyl-1H-isochromene
CID 101875396
(2S,4S)-4-[(R)-[(1S,4aS,10aR)-7-bromo-1,4a-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol
CID 135067918
(+/-)-4-(4-bromophenyl)-2,2,7,10-tetramethyl-1,4-dihydro-2H-benzo[f]isochromene (2dA)
CID 139193185
1-Bromo-4-(tert-butyldiphenylsilyloxymethyl)-3-methylbenzene
CID 22342689
6-bromo-1-[2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isochromene
CID 57029125
6-bromo-1-[2-(4-ethylphenyl)ethyl]-3,4-dihydro-1H-isochromene
CID 57193087
[(2R)-2-(4-bromo-2-methylphenyl)-2-methoxyethoxy]-tert-butyl-dimethylsilane
CID 59315406
[(2R)-2-(4-bromo-2-methylphenyl)-2-ethoxyethoxy]-tert-butyl-dimethylsilane
CID 59315520

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-6-bromo-3,4-dihydro-1H-isochromen-1-yl]ethoxy-tert-butyl-diphenylsilane?
The IUPAC name of 2-[(1S)-6-bromo-3,4-dihydro-1H-isochromen-1-yl]ethoxy-tert-butyl-diphenylsilane (CID 69307312) is 2-[(1S)-6-bromo-3,4-dihydro-1H-isochromen-1-yl]ethoxy-tert-butyl-diphenylsilane.
What is the SMILES notation for 2-[(1S)-6-bromo-3,4-dihydro-1H-isochromen-1-yl]ethoxy-tert-butyl-diphenylsilane?
The canonical SMILES for 2-[(1S)-6-bromo-3,4-dihydro-1H-isochromen-1-yl]ethoxy-tert-butyl-diphenylsilane is CC(C)(C)[Si](OCC[C@@H]1OCCc2cc(Br)ccc21)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(1S)-6-bromo-3,4-dihydro-1H-isochromen-1-yl]ethoxy-tert-butyl-diphenylsilane?
The InChIKey is MBNUUMJATWEFRH-SANMLTNESA-N. The full InChI is InChI=1S/C27H31BrO2Si/c1-27(2,3)31(23-10-6-4-7-11-23,24-12-8-5-9-13-24)30-19-17-26-25-15-14-22(28)20-21(25)16-18-29-26/h4-15,20,26H,16-19H2,1-3H3/t26-/m0/s1.
What are the key properties of 2-[(1S)-6-bromo-3,4-dihydro-1H-isochromen-1-yl]ethoxy-tert-butyl-diphenylsilane?
2-[(1S)-6-bromo-3,4-dihydro-1H-isochromen-1-yl]ethoxy-tert-butyl-diphenylsilane has a molecular weight of 495.53 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-6-bromo-3,4-dihydro-1H-isochromen-1-yl]ethoxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 69307312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).