(2Z,4R,5R,8E)-4,8,11,11-tetramethyl-5-phenylsulfanyl-3-trimethylsilyloxycycloundeca-2,8-diene-1-carbonitrile

C25H37NOSSi — CID 10502618

IUPAC(2Z,4R,5R,8E)-4,8,11,11-tetramethyl-5-phenylsulfanyl-3-trimethylsilyloxycycloundeca-2,8-diene-1-carbonitrile
SMILESC/C1=C\CC(C)(C)C(C#N)/C=C(\O[Si](C)(C)C)[C@@H](C)[C@H](Sc2ccccc2)CC1
InChIInChI=1S/C25H37NOSSi/c1-19-13-14-24(28-22-11-9-8-10-12-22)20(2)23(27-29(5,6)7)17-21(18-26)25(3,4)16-15-19/h8-12,15,17,20-21,24H,13-14,16H2,1-7H3/b19-15+,23-17-/t20-,21?,24-/m1/s1
InChIKeyMIKHULDWNBOKSY-BHDMRPFISA-N
MW427.73 g/mol
LogP7.81
Rot. Bonds4

About (2Z,4R,5R,8E)-4,8,11,11-tetramethyl-5-phenylsulfanyl-3-trimethylsilyloxycycloundeca-2,8-diene-1-carbonitrile

(2Z,4R,5R,8E)-4,8,11,11-tetramethyl-5-phenylsulfanyl-3-trimethylsilyloxycycloundeca-2,8-diene-1-carbonitrile (PubChem CID 10502618) has the molecular formula C25H37NOSSi and a molecular weight of 427.73 g/mol. Its IUPAC name is (2Z,4R,5R,8E)-4,8,11,11-tetramethyl-5-phenylsulfanyl-3-trimethylsilyloxycycloundeca-2,8-diene-1-carbonitrile.

Molecular Properties

Compound Name(2Z,4R,5R,8E)-4,8,11,11-tetramethyl-5-phenylsulfanyl-3-trimethylsilyloxycycloundeca-2,8-diene-1-carbonitrile
PubChem CID10502618
Molecular FormulaC25H37NOSSi
Molecular Weight427.73 g/mol
Exact Mass427.24
IUPAC Name(2Z,4R,5R,8E)-4,8,11,11-tetramethyl-5-phenylsulfanyl-3-trimethylsilyloxycycloundeca-2,8-diene-1-carbonitrile
SMILESC/C1=C\CC(C)(C)C(C#N)/C=C(\O[Si](C)(C)C)[C@@H](C)[C@H](Sc2ccccc2)CC1
InChIInChI=1S/C25H37NOSSi/c1-19-13-14-24(28-22-11-9-8-10-12-22)20(2)23(27-29(5,6)7)17-21(18-26)25(3,4)16-15-19/h8-12,15,17,20-21,24H,13-14,16H2,1-7H3/b19-15+,23-17-/t20-,21?,24-/m1/s1
InChIKeyMIKHULDWNBOKSY-BHDMRPFISA-N
XLogP7.81
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.73
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(1R,6S)-6-(benzenesulfonyl)-4-trimethylsilyloxycyclohex-3-ene-1-carbonitrile
CID 11056788
(1R,6S)-6-(benzenesulfonyl)-3-trimethylsilyloxycyclohex-3-ene-1-carbonitrile
CID 11110455
(1S,2R,4S,8R)-1-methyl-8-[(2R)-3-methyl-1-phenylsulfanylbutan-2-yl]-2-trimethylsilyloxybicyclo[2.2.2]oct-5-ene-2-carbonitrile
CID 11761453

Frequently Asked Questions

What is the IUPAC name of (2Z,4R,5R,8E)-4,8,11,11-tetramethyl-5-phenylsulfanyl-3-trimethylsilyloxycycloundeca-2,8-diene-1-carbonitrile?
The IUPAC name of (2Z,4R,5R,8E)-4,8,11,11-tetramethyl-5-phenylsulfanyl-3-trimethylsilyloxycycloundeca-2,8-diene-1-carbonitrile (CID 10502618) is (2Z,4R,5R,8E)-4,8,11,11-tetramethyl-5-phenylsulfanyl-3-trimethylsilyloxycycloundeca-2,8-diene-1-carbonitrile.
What is the SMILES notation for (2Z,4R,5R,8E)-4,8,11,11-tetramethyl-5-phenylsulfanyl-3-trimethylsilyloxycycloundeca-2,8-diene-1-carbonitrile?
The canonical SMILES for (2Z,4R,5R,8E)-4,8,11,11-tetramethyl-5-phenylsulfanyl-3-trimethylsilyloxycycloundeca-2,8-diene-1-carbonitrile is C/C1=C\CC(C)(C)C(C#N)/C=C(\O[Si](C)(C)C)[C@@H](C)[C@H](Sc2ccccc2)CC1.
What is the InChIKey of (2Z,4R,5R,8E)-4,8,11,11-tetramethyl-5-phenylsulfanyl-3-trimethylsilyloxycycloundeca-2,8-diene-1-carbonitrile?
The InChIKey is MIKHULDWNBOKSY-BHDMRPFISA-N. The full InChI is InChI=1S/C25H37NOSSi/c1-19-13-14-24(28-22-11-9-8-10-12-22)20(2)23(27-29(5,6)7)17-21(18-26)25(3,4)16-15-19/h8-12,15,17,20-21,24H,13-14,16H2,1-7H3/b19-15+,23-17-/t20-,21?,24-/m1/s1.
What are the key properties of (2Z,4R,5R,8E)-4,8,11,11-tetramethyl-5-phenylsulfanyl-3-trimethylsilyloxycycloundeca-2,8-diene-1-carbonitrile?
(2Z,4R,5R,8E)-4,8,11,11-tetramethyl-5-phenylsulfanyl-3-trimethylsilyloxycycloundeca-2,8-diene-1-carbonitrile has a molecular weight of 427.73 g/mol, XLogP of 7.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4R,5R,8E)-4,8,11,11-tetramethyl-5-phenylsulfanyl-3-trimethylsilyloxycycloundeca-2,8-diene-1-carbonitrile is sourced from PubChem (CID 10502618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).