trimethyl-[(1S,6R,7S)-1-methyl-4-(2-methyl-1,3-dioxolan-2-yl)-7-phenylsulfanyl-7-bicyclo[4.1.0]heptanyl]silane

C21H32O2SSi — CID 10981697

IUPACtrimethyl-[(1S,6R,7S)-1-methyl-4-(2-methyl-1,3-dioxolan-2-yl)-7-phenylsulfanyl-7-bicyclo[4.1.0]heptanyl]silane
SMILESCC1(C2CC[C@@]3(C)[C@@H](C2)[C@@]3(Sc2ccccc2)[Si](C)(C)C)OCCO1
InChIInChI=1S/C21H32O2SSi/c1-19-12-11-16(20(2)22-13-14-23-20)15-18(19)21(19,25(3,4)5)24-17-9-7-6-8-10-17/h6-10,16,18H,11-15H2,1-5H3/t16?,18-,19+,21-/m1/s1
InChIKeyQSJIAZZTZAFZTP-ZJVRTDGDSA-N
MW376.64 g/mol
LogP5.59
Rot. Bonds4

About trimethyl-[(1S,6R,7S)-1-methyl-4-(2-methyl-1,3-dioxolan-2-yl)-7-phenylsulfanyl-7-bicyclo[4.1.0]heptanyl]silane

trimethyl-[(1S,6R,7S)-1-methyl-4-(2-methyl-1,3-dioxolan-2-yl)-7-phenylsulfanyl-7-bicyclo[4.1.0]heptanyl]silane (PubChem CID 10981697) has the molecular formula C21H32O2SSi and a molecular weight of 376.64 g/mol. Its IUPAC name is trimethyl-[(1S,6R,7S)-1-methyl-4-(2-methyl-1,3-dioxolan-2-yl)-7-phenylsulfanyl-7-bicyclo[4.1.0]heptanyl]silane.

Molecular Properties

Compound Nametrimethyl-[(1S,6R,7S)-1-methyl-4-(2-methyl-1,3-dioxolan-2-yl)-7-phenylsulfanyl-7-bicyclo[4.1.0]heptanyl]silane
PubChem CID10981697
Molecular FormulaC21H32O2SSi
Molecular Weight376.64 g/mol
Exact Mass376.19
IUPAC Nametrimethyl-[(1S,6R,7S)-1-methyl-4-(2-methyl-1,3-dioxolan-2-yl)-7-phenylsulfanyl-7-bicyclo[4.1.0]heptanyl]silane
SMILESCC1(C2CC[C@@]3(C)[C@@H](C2)[C@@]3(Sc2ccccc2)[Si](C)(C)C)OCCO1
InChIInChI=1S/C21H32O2SSi/c1-19-12-11-16(20(2)22-13-14-23-20)15-18(19)21(19,25(3,4)5)24-17-9-7-6-8-10-17/h6-10,16,18H,11-15H2,1-5H3/t16?,18-,19+,21-/m1/s1
InChIKeyQSJIAZZTZAFZTP-ZJVRTDGDSA-N
XLogP5.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.64
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-Dioxolane, 2-methyl-2-[6-methyl-7-(phenylthio)bicyclo[4.1.0]hept-3-yl]-
CID 361934
1'-(3-Methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]
CID 90885288
1'-(3-Methylsulfanylphenyl)spiro[1,3-dioxolane-2,3'-bicyclo[4.1.0]heptane]
CID 142673593
7-[1-Methyl-1-(phenylsulfanyl)ethyl]-1,4-dioxaspiro[4.5]decane
CID 11130119

Frequently Asked Questions

What is the IUPAC name of trimethyl-[(1S,6R,7S)-1-methyl-4-(2-methyl-1,3-dioxolan-2-yl)-7-phenylsulfanyl-7-bicyclo[4.1.0]heptanyl]silane?
The IUPAC name of trimethyl-[(1S,6R,7S)-1-methyl-4-(2-methyl-1,3-dioxolan-2-yl)-7-phenylsulfanyl-7-bicyclo[4.1.0]heptanyl]silane (CID 10981697) is trimethyl-[(1S,6R,7S)-1-methyl-4-(2-methyl-1,3-dioxolan-2-yl)-7-phenylsulfanyl-7-bicyclo[4.1.0]heptanyl]silane.
What is the SMILES notation for trimethyl-[(1S,6R,7S)-1-methyl-4-(2-methyl-1,3-dioxolan-2-yl)-7-phenylsulfanyl-7-bicyclo[4.1.0]heptanyl]silane?
The canonical SMILES for trimethyl-[(1S,6R,7S)-1-methyl-4-(2-methyl-1,3-dioxolan-2-yl)-7-phenylsulfanyl-7-bicyclo[4.1.0]heptanyl]silane is CC1(C2CC[C@@]3(C)[C@@H](C2)[C@@]3(Sc2ccccc2)[Si](C)(C)C)OCCO1.
What is the InChIKey of trimethyl-[(1S,6R,7S)-1-methyl-4-(2-methyl-1,3-dioxolan-2-yl)-7-phenylsulfanyl-7-bicyclo[4.1.0]heptanyl]silane?
The InChIKey is QSJIAZZTZAFZTP-ZJVRTDGDSA-N. The full InChI is InChI=1S/C21H32O2SSi/c1-19-12-11-16(20(2)22-13-14-23-20)15-18(19)21(19,25(3,4)5)24-17-9-7-6-8-10-17/h6-10,16,18H,11-15H2,1-5H3/t16?,18-,19+,21-/m1/s1.
What are the key properties of trimethyl-[(1S,6R,7S)-1-methyl-4-(2-methyl-1,3-dioxolan-2-yl)-7-phenylsulfanyl-7-bicyclo[4.1.0]heptanyl]silane?
trimethyl-[(1S,6R,7S)-1-methyl-4-(2-methyl-1,3-dioxolan-2-yl)-7-phenylsulfanyl-7-bicyclo[4.1.0]heptanyl]silane has a molecular weight of 376.64 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[(1S,6R,7S)-1-methyl-4-(2-methyl-1,3-dioxolan-2-yl)-7-phenylsulfanyl-7-bicyclo[4.1.0]heptanyl]silane is sourced from PubChem (CID 10981697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).