(4R,5S)-3,4,5-trimethyl-5-phenylsulfanyl-2-tri(propan-2-yl)silylcyclopent-2-en-1-one

C23H36OSSi — CID 134919362

IUPAC(4R,5S)-3,4,5-trimethyl-5-phenylsulfanyl-2-tri(propan-2-yl)silylcyclopent-2-en-1-one
SMILESCC1=C([Si](C(C)C)(C(C)C)C(C)C)C(=O)[C@@](C)(Sc2ccccc2)[C@@H]1C
InChIInChI=1S/C23H36OSSi/c1-15(2)26(16(3)4,17(5)6)21-18(7)19(8)23(9,22(21)24)25-20-13-11-10-12-14-20/h10-17,19H,1-9H3/t19-,23+/m1/s1
InChIKeyPMTPFFOENVRHGS-XXBNENTESA-N
MW388.69 g/mol
LogP7.29
Rot. Bonds6

About (4R,5S)-3,4,5-trimethyl-5-phenylsulfanyl-2-tri(propan-2-yl)silylcyclopent-2-en-1-one

(4R,5S)-3,4,5-trimethyl-5-phenylsulfanyl-2-tri(propan-2-yl)silylcyclopent-2-en-1-one (PubChem CID 134919362) has the molecular formula C23H36OSSi and a molecular weight of 388.69 g/mol. Its IUPAC name is (4R,5S)-3,4,5-trimethyl-5-phenylsulfanyl-2-tri(propan-2-yl)silylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4R,5S)-3,4,5-trimethyl-5-phenylsulfanyl-2-tri(propan-2-yl)silylcyclopent-2-en-1-one
PubChem CID134919362
Molecular FormulaC23H36OSSi
Molecular Weight388.69 g/mol
Exact Mass388.23
IUPAC Name(4R,5S)-3,4,5-trimethyl-5-phenylsulfanyl-2-tri(propan-2-yl)silylcyclopent-2-en-1-one
SMILESCC1=C([Si](C(C)C)(C(C)C)C(C)C)C(=O)[C@@](C)(Sc2ccccc2)[C@@H]1C
InChIInChI=1S/C23H36OSSi/c1-15(2)26(16(3)4,17(5)6)21-18(7)19(8)23(9,22(21)24)25-20-13-11-10-12-14-20/h10-17,19H,1-9H3/t19-,23+/m1/s1
InChIKeyPMTPFFOENVRHGS-XXBNENTESA-N
XLogP7.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.69
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R,5S)-3,4,5-trimethyl-5-phenylsulfanyl-2-tri(propan-2-yl)silylcyclopent-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-Methyl-3-(2-methyl-1-propenyl)-2-(phenylthio)cyclobutanone
CID 371744
(4R,5S)-3,4-dimethyl-5-phenylsulfanyl-2-tri(propan-2-yl)silylcyclopent-2-en-1-one
CID 11595920
(4R,5R)-5-(phenylsulfanylmethyl)-4-prop-2-ynyl-2-trimethylsilylcyclohex-2-en-1-one
CID 11961875
2-[(Z,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-1-phenylsulfanylhex-1-enyl]cyclohex-2-en-1-one
CID 15040854
(6R)-2,6-dimethyl-3-phenylsulfanyl-6-prop-2-enylcyclohex-2-en-1-one
CID 25191168
(6R)-2,6-dimethyl-3-phenylsulfanyl-6-[(E)-prop-1-enyl]cyclohex-2-en-1-one
CID 102037620
(4R,5R)-3,4,5-trimethyl-5-phenylsulfanyl-2-tri(propan-2-yl)silylcyclopent-2-en-1-one
CID 134919124
(4R,5R)-3,4-dimethyl-5-phenylsulfanyl-2-tri(propan-2-yl)silylcyclopent-2-en-1-one
CID 134919226
2-Methyl-3-phenylsulfanyl-6-prop-1-en-2-ylcyclohept-2-en-1-one
CID 134933387
3,4-Dimethyl-3-phenylsulfanylpentan-2-one
CID 12366018
2-[Phenylsulfanyl(trimethylsilyl)methyl]cyclohexan-1-one
CID 12868969
(5R)-5-methyl-2-phenylsulfanylcyclohex-2-en-1-one
CID 10242514

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3,4,5-trimethyl-5-phenylsulfanyl-2-tri(propan-2-yl)silylcyclopent-2-en-1-one?
The IUPAC name of (4R,5S)-3,4,5-trimethyl-5-phenylsulfanyl-2-tri(propan-2-yl)silylcyclopent-2-en-1-one (CID 134919362) is (4R,5S)-3,4,5-trimethyl-5-phenylsulfanyl-2-tri(propan-2-yl)silylcyclopent-2-en-1-one.
What is the SMILES notation for (4R,5S)-3,4,5-trimethyl-5-phenylsulfanyl-2-tri(propan-2-yl)silylcyclopent-2-en-1-one?
The canonical SMILES for (4R,5S)-3,4,5-trimethyl-5-phenylsulfanyl-2-tri(propan-2-yl)silylcyclopent-2-en-1-one is CC1=C([Si](C(C)C)(C(C)C)C(C)C)C(=O)[C@@](C)(Sc2ccccc2)[C@@H]1C.
What is the InChIKey of (4R,5S)-3,4,5-trimethyl-5-phenylsulfanyl-2-tri(propan-2-yl)silylcyclopent-2-en-1-one?
The InChIKey is PMTPFFOENVRHGS-XXBNENTESA-N. The full InChI is InChI=1S/C23H36OSSi/c1-15(2)26(16(3)4,17(5)6)21-18(7)19(8)23(9,22(21)24)25-20-13-11-10-12-14-20/h10-17,19H,1-9H3/t19-,23+/m1/s1.
What are the key properties of (4R,5S)-3,4,5-trimethyl-5-phenylsulfanyl-2-tri(propan-2-yl)silylcyclopent-2-en-1-one?
(4R,5S)-3,4,5-trimethyl-5-phenylsulfanyl-2-tri(propan-2-yl)silylcyclopent-2-en-1-one has a molecular weight of 388.69 g/mol, XLogP of 7.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3,4,5-trimethyl-5-phenylsulfanyl-2-tri(propan-2-yl)silylcyclopent-2-en-1-one is sourced from PubChem (CID 134919362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).