tert-butyl-[[(2S)-5-(1-methyl-4-propan-2-ylcyclohexa-2,4-dien-1-yl)-4,4-bis(phenylsulfanyl)oxolan-2-yl]methoxy]-diphenylsilane

C43H50O2S2Si — CID 54274074

IUPACtert-butyl-[[(2S)-5-(1-methyl-4-propan-2-ylcyclohexa-2,4-dien-1-yl)-4,4-bis(phenylsulfanyl)oxolan-2-yl]methoxy]-diphenylsilane
SMILESCC(C)C1=CCC(C)(C2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC2(Sc2ccccc2)Sc2ccccc2)C=C1
InChIInChI=1S/C43H50O2S2Si/c1-33(2)34-27-29-42(6,30-28-34)40-43(46-36-19-11-7-12-20-36,47-37-21-13-8-14-22-37)31-35(45-40)32-44-48(41(3,4)5,38-23-15-9-16-24-38)39-25-17-10-18-26-39/h7-29,33,35,40H,30-32H2,1-6H3/t35-,40?,42?/m0/s1
InChIKeyRMEHWJXAIONSKV-VTYQARCLSA-N
MW691.09 g/mol
LogP10.55
Rot. Bonds11

About tert-butyl-[[(2S)-5-(1-methyl-4-propan-2-ylcyclohexa-2,4-dien-1-yl)-4,4-bis(phenylsulfanyl)oxolan-2-yl]methoxy]-diphenylsilane

tert-butyl-[[(2S)-5-(1-methyl-4-propan-2-ylcyclohexa-2,4-dien-1-yl)-4,4-bis(phenylsulfanyl)oxolan-2-yl]methoxy]-diphenylsilane (PubChem CID 54274074) has the molecular formula C43H50O2S2Si and a molecular weight of 691.09 g/mol. Its IUPAC name is tert-butyl-[[(2S)-5-(1-methyl-4-propan-2-ylcyclohexa-2,4-dien-1-yl)-4,4-bis(phenylsulfanyl)oxolan-2-yl]methoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[[(2S)-5-(1-methyl-4-propan-2-ylcyclohexa-2,4-dien-1-yl)-4,4-bis(phenylsulfanyl)oxolan-2-yl]methoxy]-diphenylsilane
PubChem CID54274074
Molecular FormulaC43H50O2S2Si
Molecular Weight691.09 g/mol
Exact Mass690.30
IUPAC Nametert-butyl-[[(2S)-5-(1-methyl-4-propan-2-ylcyclohexa-2,4-dien-1-yl)-4,4-bis(phenylsulfanyl)oxolan-2-yl]methoxy]-diphenylsilane
SMILESCC(C)C1=CCC(C)(C2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC2(Sc2ccccc2)Sc2ccccc2)C=C1
InChIInChI=1S/C43H50O2S2Si/c1-33(2)34-27-29-42(6,30-28-34)40-43(46-36-19-11-7-12-20-36,47-37-21-13-8-14-22-37)31-35(45-40)32-44-48(41(3,4)5,38-23-15-9-16-24-38)39-25-17-10-18-26-39/h7-29,33,35,40H,30-32H2,1-6H3/t35-,40?,42?/m0/s1
InChIKeyRMEHWJXAIONSKV-VTYQARCLSA-N
XLogP10.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.09
LogP ≤ 510.55
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

[(2S)-4,4-bis(phenylsulfanyl)oxolan-2-yl]methoxy-tert-butyl-diphenylsilane
CID 56628482
[(2S,3R,4aS,6R,7S,9S,10aR)-6-[2,2-bis(phenylsulfanyl)ethyl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,9-dimethyl-7-triethylsilyloxy-4,4a,6,7,8,9,10,10a-octahydro-3H-pyrano[3,2-b]oxocin-3-yl]oxy-tri(propan-2-yl)silane
CID 101251451

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(2S)-5-(1-methyl-4-propan-2-ylcyclohexa-2,4-dien-1-yl)-4,4-bis(phenylsulfanyl)oxolan-2-yl]methoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[[(2S)-5-(1-methyl-4-propan-2-ylcyclohexa-2,4-dien-1-yl)-4,4-bis(phenylsulfanyl)oxolan-2-yl]methoxy]-diphenylsilane (CID 54274074) is tert-butyl-[[(2S)-5-(1-methyl-4-propan-2-ylcyclohexa-2,4-dien-1-yl)-4,4-bis(phenylsulfanyl)oxolan-2-yl]methoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[[(2S)-5-(1-methyl-4-propan-2-ylcyclohexa-2,4-dien-1-yl)-4,4-bis(phenylsulfanyl)oxolan-2-yl]methoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[[(2S)-5-(1-methyl-4-propan-2-ylcyclohexa-2,4-dien-1-yl)-4,4-bis(phenylsulfanyl)oxolan-2-yl]methoxy]-diphenylsilane is CC(C)C1=CCC(C)(C2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC2(Sc2ccccc2)Sc2ccccc2)C=C1.
What is the InChIKey of tert-butyl-[[(2S)-5-(1-methyl-4-propan-2-ylcyclohexa-2,4-dien-1-yl)-4,4-bis(phenylsulfanyl)oxolan-2-yl]methoxy]-diphenylsilane?
The InChIKey is RMEHWJXAIONSKV-VTYQARCLSA-N. The full InChI is InChI=1S/C43H50O2S2Si/c1-33(2)34-27-29-42(6,30-28-34)40-43(46-36-19-11-7-12-20-36,47-37-21-13-8-14-22-37)31-35(45-40)32-44-48(41(3,4)5,38-23-15-9-16-24-38)39-25-17-10-18-26-39/h7-29,33,35,40H,30-32H2,1-6H3/t35-,40?,42?/m0/s1.
What are the key properties of tert-butyl-[[(2S)-5-(1-methyl-4-propan-2-ylcyclohexa-2,4-dien-1-yl)-4,4-bis(phenylsulfanyl)oxolan-2-yl]methoxy]-diphenylsilane?
tert-butyl-[[(2S)-5-(1-methyl-4-propan-2-ylcyclohexa-2,4-dien-1-yl)-4,4-bis(phenylsulfanyl)oxolan-2-yl]methoxy]-diphenylsilane has a molecular weight of 691.09 g/mol, XLogP of 10.55, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(2S)-5-(1-methyl-4-propan-2-ylcyclohexa-2,4-dien-1-yl)-4,4-bis(phenylsulfanyl)oxolan-2-yl]methoxy]-diphenylsilane is sourced from PubChem (CID 54274074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).