methyl (1S,4S,6S)-3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dimethoxyphenyl)-6-phenylsulfanylcyclohex-2-ene-1-carboxylate

C28H37BrO5SSi — CID 102575130

IUPACmethyl (1S,4S,6S)-3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dimethoxyphenyl)-6-phenylsulfanylcyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(c2ccc(OC)c(OC)c2)C=C(Br)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1Sc1ccccc1
InChIInChI=1S/C28H37BrO5SSi/c1-27(2,3)36(7,8)34-23-17-25(35-20-12-10-9-11-13-20)28(18-21(23)29,26(30)33-6)19-14-15-22(31-4)24(16-19)32-5/h9-16,18,23,25H,17H2,1-8H3/t23-,25-,28+/m0/s1
InChIKeyPQALECTZJUUUMN-YRLRHBCXSA-N
MW593.66 g/mol
LogP7.35
Rot. Bonds8

About methyl (1S,4S,6S)-3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dimethoxyphenyl)-6-phenylsulfanylcyclohex-2-ene-1-carboxylate

methyl (1S,4S,6S)-3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dimethoxyphenyl)-6-phenylsulfanylcyclohex-2-ene-1-carboxylate (PubChem CID 102575130) has the molecular formula C28H37BrO5SSi and a molecular weight of 593.66 g/mol. Its IUPAC name is methyl (1S,4S,6S)-3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dimethoxyphenyl)-6-phenylsulfanylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S,6S)-3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dimethoxyphenyl)-6-phenylsulfanylcyclohex-2-ene-1-carboxylate
PubChem CID102575130
Molecular FormulaC28H37BrO5SSi
Molecular Weight593.66 g/mol
Exact Mass592.13
IUPAC Namemethyl (1S,4S,6S)-3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dimethoxyphenyl)-6-phenylsulfanylcyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(c2ccc(OC)c(OC)c2)C=C(Br)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1Sc1ccccc1
InChIInChI=1S/C28H37BrO5SSi/c1-27(2,3)36(7,8)34-23-17-25(35-20-12-10-9-11-13-20)28(18-21(23)29,26(30)33-6)19-14-15-22(31-4)24(16-19)32-5/h9-16,18,23,25H,17H2,1-8H3/t23-,25-,28+/m0/s1
InChIKeyPQALECTZJUUUMN-YRLRHBCXSA-N
XLogP7.35
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.66
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (4S,4aR,7R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-5-oxo-7-phenylsulfanyl-2,3,4,6,7,8a-hexahydro-1H-naphthalene-4a-carboxylate
CID 99772568
methyl 2-(3,4-dimethoxyphenyl)oxirane-2-carboxylate
CID 86045599
[(1S)-2-bromo-4,4-dimethylcyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 99772598
tert-butyl N-[2-[(3R,5R)-5-acetyl-3-(3,4-dimethoxyphenyl)-2-phenylsulfanyloxolan-3-yl]ethyl]-N-methylcarbamate
CID 10984110
tert-butyl-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)oxy]-dimethylsilane
CID 139809790
3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-phenylprop-2-yn-1-one
CID 169002345
methyl 3-(3,4-dimethoxyphenyl)-2,3-dimethyloxirane-2-carboxylate
CID 66438930
3-[tert-butyl(dimethyl)silyl]oxy-4-methoxybenzoyl chloride
CID 10979521
cis-methyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4-methylidenecyclohexane-1-carboxylate
CID 91867254
methyl (1S,2S,4R)-1,2-dicyano-4-phenylsulfanylcyclobutane-1-carboxylate
CID 134918554
[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl] benzoate
CID 177439885
3-[(1S,5S)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]oxy-4-methoxybenzaldehyde
CID 139093562

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4S,6S)-3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dimethoxyphenyl)-6-phenylsulfanylcyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl (1S,4S,6S)-3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dimethoxyphenyl)-6-phenylsulfanylcyclohex-2-ene-1-carboxylate (CID 102575130) is methyl (1S,4S,6S)-3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dimethoxyphenyl)-6-phenylsulfanylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,4S,6S)-3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dimethoxyphenyl)-6-phenylsulfanylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl (1S,4S,6S)-3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dimethoxyphenyl)-6-phenylsulfanylcyclohex-2-ene-1-carboxylate is COC(=O)[C@@]1(c2ccc(OC)c(OC)c2)C=C(Br)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1Sc1ccccc1.
What is the InChIKey of methyl (1S,4S,6S)-3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dimethoxyphenyl)-6-phenylsulfanylcyclohex-2-ene-1-carboxylate?
The InChIKey is PQALECTZJUUUMN-YRLRHBCXSA-N. The full InChI is InChI=1S/C28H37BrO5SSi/c1-27(2,3)36(7,8)34-23-17-25(35-20-12-10-9-11-13-20)28(18-21(23)29,26(30)33-6)19-14-15-22(31-4)24(16-19)32-5/h9-16,18,23,25H,17H2,1-8H3/t23-,25-,28+/m0/s1.
What are the key properties of methyl (1S,4S,6S)-3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dimethoxyphenyl)-6-phenylsulfanylcyclohex-2-ene-1-carboxylate?
methyl (1S,4S,6S)-3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dimethoxyphenyl)-6-phenylsulfanylcyclohex-2-ene-1-carboxylate has a molecular weight of 593.66 g/mol, XLogP of 7.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S,6S)-3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dimethoxyphenyl)-6-phenylsulfanylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 102575130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).