1-[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopenten-1-yl]-2-phenylsulfanylethanone

C25H42O3SSi2 — CID 19000655

IUPAC1-[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopenten-1-yl]-2-phenylsulfanylethanone
SMILESCC(C)(C)[Si](C)(C)OC1CC=C(C(=O)CSc2ccccc2)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H42O3SSi2/c1-24(2,3)30(7,8)27-22-17-16-20(23(22)28-31(9,10)25(4,5)6)21(26)18-29-19-14-12-11-13-15-19/h11-16,22-23H,17-18H2,1-10H3
InChIKeyOZPAMSJPMSFJMA-UHFFFAOYSA-N
MW478.85 g/mol
LogP7.46
Rot. Bonds8

About 1-[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopenten-1-yl]-2-phenylsulfanylethanone

1-[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopenten-1-yl]-2-phenylsulfanylethanone (PubChem CID 19000655) has the molecular formula C25H42O3SSi2 and a molecular weight of 478.85 g/mol. Its IUPAC name is 1-[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopenten-1-yl]-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopenten-1-yl]-2-phenylsulfanylethanone
PubChem CID19000655
Molecular FormulaC25H42O3SSi2
Molecular Weight478.85 g/mol
Exact Mass478.24
IUPAC Name1-[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopenten-1-yl]-2-phenylsulfanylethanone
SMILESCC(C)(C)[Si](C)(C)OC1CC=C(C(=O)CSc2ccccc2)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H42O3SSi2/c1-24(2,3)30(7,8)27-22-17-16-20(23(22)28-31(9,10)25(4,5)6)21(26)18-29-19-14-12-11-13-15-19/h11-16,22-23H,17-18H2,1-10H3
InChIKeyOZPAMSJPMSFJMA-UHFFFAOYSA-N
XLogP7.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.85
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylcyclohex-2-en-1-one
CID 102181040
2-methylidene-3-[(E)-1-phenylsulfanyloct-2-enyl]-4-trimethylsilyloxycyclopentan-1-one
CID 20330579
2-Methylidene-3-(1-phenylsulfanyloct-2-enyl)-4-trimethylsilyloxycyclopentan-1-one
CID 70585642
7-[4,7-Bis[[tert-butyl(dimethyl)silyl]oxy]hept-2-enylidene]-2-phenylsulfanylcyclohept-2-en-1-one
CID 139654222
2-(7-Oxo-6-phenylsulfanyl-8-trimethylsilyloxyoctyl)-4-trimethylsilyloxycyclopent-2-en-1-one
CID 140330498
(4S,5S,6R)-2-(benzenesulfonyl)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one
CID 10675445
(4R,5S,6R)-2-(benzenesulfonyl)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one
CID 10722636
(4R,5R,6R)-2-(benzenesulfonyl)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one
CID 11767346
(E,2S,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylsulfanyl-5-triethylsilyloxyoct-6-en-3-one
CID 44471646
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylcyclohex-2-en-1-one
CID 56600213
(4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-methyl-6-phenylsulfanylcyclohex-2-en-1-one
CID 56601256
(4R,5R,6S)-2-(benzenesulfonyl)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one
CID 101561343

Frequently Asked Questions

What is the IUPAC name of 1-[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopenten-1-yl]-2-phenylsulfanylethanone?
The IUPAC name of 1-[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopenten-1-yl]-2-phenylsulfanylethanone (CID 19000655) is 1-[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopenten-1-yl]-2-phenylsulfanylethanone.
What is the SMILES notation for 1-[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopenten-1-yl]-2-phenylsulfanylethanone?
The canonical SMILES for 1-[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopenten-1-yl]-2-phenylsulfanylethanone is CC(C)(C)[Si](C)(C)OC1CC=C(C(=O)CSc2ccccc2)C1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopenten-1-yl]-2-phenylsulfanylethanone?
The InChIKey is OZPAMSJPMSFJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O3SSi2/c1-24(2,3)30(7,8)27-22-17-16-20(23(22)28-31(9,10)25(4,5)6)21(26)18-29-19-14-12-11-13-15-19/h11-16,22-23H,17-18H2,1-10H3.
What are the key properties of 1-[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopenten-1-yl]-2-phenylsulfanylethanone?
1-[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopenten-1-yl]-2-phenylsulfanylethanone has a molecular weight of 478.85 g/mol, XLogP of 7.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopenten-1-yl]-2-phenylsulfanylethanone is sourced from PubChem (CID 19000655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).