2-[(1R,4aS,8aR)-8-methyl-1-phenylsulfanyl-2,5,6,8a-tetrahydro-1H-naphthalen-4a-yl]ethoxy-tert-butyl-diphenylsilane

C35H42OSSi — CID 134837527

IUPAC2-[(1R,4aS,8aR)-8-methyl-1-phenylsulfanyl-2,5,6,8a-tetrahydro-1H-naphthalen-4a-yl]ethoxy-tert-butyl-diphenylsilane
SMILESCC1=CCC[C@]2(CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C=CC[C@@H](Sc3ccccc3)[C@H]12
InChIInChI=1S/C35H42OSSi/c1-28-16-14-24-35(25-15-23-32(33(28)35)37-29-17-8-5-9-18-29)26-27-36-38(34(2,3)4,30-19-10-6-11-20-30)31-21-12-7-13-22-31/h5-13,15-22,25,32-33H,14,23-24,26-27H2,1-4H3/t32-,33+,35-/m1/s1
InChIKeyWGGHPOFKLSQRRB-RDUMUFLSSA-N
MW538.87 g/mol
LogP8.42
Rot. Bonds8

About 2-[(1R,4aS,8aR)-8-methyl-1-phenylsulfanyl-2,5,6,8a-tetrahydro-1H-naphthalen-4a-yl]ethoxy-tert-butyl-diphenylsilane

2-[(1R,4aS,8aR)-8-methyl-1-phenylsulfanyl-2,5,6,8a-tetrahydro-1H-naphthalen-4a-yl]ethoxy-tert-butyl-diphenylsilane (PubChem CID 134837527) has the molecular formula C35H42OSSi and a molecular weight of 538.87 g/mol. Its IUPAC name is 2-[(1R,4aS,8aR)-8-methyl-1-phenylsulfanyl-2,5,6,8a-tetrahydro-1H-naphthalen-4a-yl]ethoxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name2-[(1R,4aS,8aR)-8-methyl-1-phenylsulfanyl-2,5,6,8a-tetrahydro-1H-naphthalen-4a-yl]ethoxy-tert-butyl-diphenylsilane
PubChem CID134837527
Molecular FormulaC35H42OSSi
Molecular Weight538.87 g/mol
Exact Mass538.27
IUPAC Name2-[(1R,4aS,8aR)-8-methyl-1-phenylsulfanyl-2,5,6,8a-tetrahydro-1H-naphthalen-4a-yl]ethoxy-tert-butyl-diphenylsilane
SMILESCC1=CCC[C@]2(CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C=CC[C@@H](Sc3ccccc3)[C@H]12
InChIInChI=1S/C35H42OSSi/c1-28-16-14-24-35(25-15-23-32(33(28)35)37-29-17-8-5-9-18-29)26-27-36-38(34(2,3)4,30-19-10-6-11-20-30)31-21-12-7-13-22-31/h5-13,15-22,25,32-33H,14,23-24,26-27H2,1-4H3/t32-,33+,35-/m1/s1
InChIKeyWGGHPOFKLSQRRB-RDUMUFLSSA-N
XLogP8.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.87
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Trimethyl-[2-[phenyl(phenylsulfanyl)methyl]hexoxy]silane
CID 14961450
[3-Benzyl-4,4-bis(phenylsulfanyl)butoxy]-triphenylsilane
CID 86034066
tert-butyl-[(2S)-2-[(2R,5S,6R)-5-methyl-6-phenylsulfanyloxan-2-yl]butoxy]-diphenylsilane
CID 134969240
Tert-butyl-dimethyl-(4-phenyl-4-phenylsulfanylbutoxy)silane
CID 135030321
trimethyl-[(2R)-2-[(S)-phenyl(phenylsulfanyl)methyl]hexoxy]silane
CID 135050526
tert-butyl-dimethyl-[(2S,4R)-4-methyl-1-tritylsulfanylundecan-2-yl]oxysilane
CID 57186823
tert-butyl-dimethyl-[(2R,4R)-4-methyl-1-tritylsulfanylundecan-2-yl]oxysilane
CID 57286001
Tert-butyl(4-[3-(cyclopentylthio)phenyl]butoxy}diphenylsilane
CID 69384064
Butyl-[4-(3-cyclopentylsulfanylphenyl)butoxy]-diphenylsilane
CID 69534869
Tert-butyl-[4-(2-cyclopentylsulfanylphenyl)butoxy]-diphenylsilane
CID 91510143
Tert-butyl-dimethyl-(9-phenyl-9-phenylsulfanylnonoxy)silane
CID 170764575
tert-butyl-[(4R)-5-[4-[4-[(2R)-5-[tert-butyl(diphenyl)silyl]oxy-2-methylpentyl]phenyl]sulfanylphenyl]-4-methylpentoxy]-diphenylsilane
CID 174469679

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4aS,8aR)-8-methyl-1-phenylsulfanyl-2,5,6,8a-tetrahydro-1H-naphthalen-4a-yl]ethoxy-tert-butyl-diphenylsilane?
The IUPAC name of 2-[(1R,4aS,8aR)-8-methyl-1-phenylsulfanyl-2,5,6,8a-tetrahydro-1H-naphthalen-4a-yl]ethoxy-tert-butyl-diphenylsilane (CID 134837527) is 2-[(1R,4aS,8aR)-8-methyl-1-phenylsulfanyl-2,5,6,8a-tetrahydro-1H-naphthalen-4a-yl]ethoxy-tert-butyl-diphenylsilane.
What is the SMILES notation for 2-[(1R,4aS,8aR)-8-methyl-1-phenylsulfanyl-2,5,6,8a-tetrahydro-1H-naphthalen-4a-yl]ethoxy-tert-butyl-diphenylsilane?
The canonical SMILES for 2-[(1R,4aS,8aR)-8-methyl-1-phenylsulfanyl-2,5,6,8a-tetrahydro-1H-naphthalen-4a-yl]ethoxy-tert-butyl-diphenylsilane is CC1=CCC[C@]2(CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C=CC[C@@H](Sc3ccccc3)[C@H]12.
What is the InChIKey of 2-[(1R,4aS,8aR)-8-methyl-1-phenylsulfanyl-2,5,6,8a-tetrahydro-1H-naphthalen-4a-yl]ethoxy-tert-butyl-diphenylsilane?
The InChIKey is WGGHPOFKLSQRRB-RDUMUFLSSA-N. The full InChI is InChI=1S/C35H42OSSi/c1-28-16-14-24-35(25-15-23-32(33(28)35)37-29-17-8-5-9-18-29)26-27-36-38(34(2,3)4,30-19-10-6-11-20-30)31-21-12-7-13-22-31/h5-13,15-22,25,32-33H,14,23-24,26-27H2,1-4H3/t32-,33+,35-/m1/s1.
What are the key properties of 2-[(1R,4aS,8aR)-8-methyl-1-phenylsulfanyl-2,5,6,8a-tetrahydro-1H-naphthalen-4a-yl]ethoxy-tert-butyl-diphenylsilane?
2-[(1R,4aS,8aR)-8-methyl-1-phenylsulfanyl-2,5,6,8a-tetrahydro-1H-naphthalen-4a-yl]ethoxy-tert-butyl-diphenylsilane has a molecular weight of 538.87 g/mol, XLogP of 8.42, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4aS,8aR)-8-methyl-1-phenylsulfanyl-2,5,6,8a-tetrahydro-1H-naphthalen-4a-yl]ethoxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 134837527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).