1-[6-(benzenesulfinyl)-2-methoxy-6-methyl-4-trimethylsilyloxycyclohex-3-en-1-yl]ethanone

C19H28O4SSi — CID 134880228

IUPAC1-[6-(benzenesulfinyl)-2-methoxy-6-methyl-4-trimethylsilyloxycyclohex-3-en-1-yl]ethanone
SMILESCOC1C=C(O[Si](C)(C)C)CC(C)(S(=O)c2ccccc2)C1C(C)=O
InChIInChI=1S/C19H28O4SSi/c1-14(20)18-17(22-3)12-15(23-25(4,5)6)13-19(18,2)24(21)16-10-8-7-9-11-16/h7-12,17-18H,13H2,1-6H3
InChIKeyHJDNIGQOSGXKCZ-UHFFFAOYSA-N
MW380.58 g/mol
LogP3.91
Rot. Bonds6

About 1-[6-(benzenesulfinyl)-2-methoxy-6-methyl-4-trimethylsilyloxycyclohex-3-en-1-yl]ethanone

1-[6-(benzenesulfinyl)-2-methoxy-6-methyl-4-trimethylsilyloxycyclohex-3-en-1-yl]ethanone (PubChem CID 134880228) has the molecular formula C19H28O4SSi and a molecular weight of 380.58 g/mol. Its IUPAC name is 1-[6-(benzenesulfinyl)-2-methoxy-6-methyl-4-trimethylsilyloxycyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-(benzenesulfinyl)-2-methoxy-6-methyl-4-trimethylsilyloxycyclohex-3-en-1-yl]ethanone
PubChem CID134880228
Molecular FormulaC19H28O4SSi
Molecular Weight380.58 g/mol
Exact Mass380.15
IUPAC Name1-[6-(benzenesulfinyl)-2-methoxy-6-methyl-4-trimethylsilyloxycyclohex-3-en-1-yl]ethanone
SMILESCOC1C=C(O[Si](C)(C)C)CC(C)(S(=O)c2ccccc2)C1C(C)=O
InChIInChI=1S/C19H28O4SSi/c1-14(20)18-17(22-3)12-15(23-25(4,5)6)13-19(18,2)24(21)16-10-8-7-9-11-16/h7-12,17-18H,13H2,1-6H3
InChIKeyHJDNIGQOSGXKCZ-UHFFFAOYSA-N
XLogP3.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.58
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[6-(benzenesulfinyl)-2-methoxy-6-methyl-4-trimethylsilyloxycyclohex-3-en-1-yl]ethanone with MolForge

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Related Compounds

(4aR,8aS)-4a-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one
CID 134889368
1-[(1R,2R)-4-(benzenesulfinyl)-2-methoxycyclohex-3-en-1-yl]ethanone
CID 10707728
methyl 7-(benzenesulfinyl)-4-[tert-butyl(dimethyl)silyl]oxy-6,7a-dihydro-5H-1-benzofuran-7-carboxylate
CID 10765297
[4-(Benzenesulfonyl)-3-methoxy-4-methylcyclohexen-1-yl]oxy-trimethylsilane
CID 11428196
1-[(1S,2S)-4-(benzenesulfinyl)-2-methoxycyclohex-3-en-1-yl]ethanone
CID 100929910
1-[(1S,2R)-4-(benzenesulfinyl)-2-methoxycyclohex-3-en-1-yl]ethanone
CID 100929911
1-[(1R,2S)-4-(benzenesulfinyl)-2-methoxycyclohex-3-en-1-yl]ethanone
CID 100929912
(4aS,5S,8aR)-4a-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one
CID 101050522

Frequently Asked Questions

What is the IUPAC name of 1-[6-(benzenesulfinyl)-2-methoxy-6-methyl-4-trimethylsilyloxycyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[6-(benzenesulfinyl)-2-methoxy-6-methyl-4-trimethylsilyloxycyclohex-3-en-1-yl]ethanone (CID 134880228) is 1-[6-(benzenesulfinyl)-2-methoxy-6-methyl-4-trimethylsilyloxycyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[6-(benzenesulfinyl)-2-methoxy-6-methyl-4-trimethylsilyloxycyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[6-(benzenesulfinyl)-2-methoxy-6-methyl-4-trimethylsilyloxycyclohex-3-en-1-yl]ethanone is COC1C=C(O[Si](C)(C)C)CC(C)(S(=O)c2ccccc2)C1C(C)=O.
What is the InChIKey of 1-[6-(benzenesulfinyl)-2-methoxy-6-methyl-4-trimethylsilyloxycyclohex-3-en-1-yl]ethanone?
The InChIKey is HJDNIGQOSGXKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4SSi/c1-14(20)18-17(22-3)12-15(23-25(4,5)6)13-19(18,2)24(21)16-10-8-7-9-11-16/h7-12,17-18H,13H2,1-6H3.
What are the key properties of 1-[6-(benzenesulfinyl)-2-methoxy-6-methyl-4-trimethylsilyloxycyclohex-3-en-1-yl]ethanone?
1-[6-(benzenesulfinyl)-2-methoxy-6-methyl-4-trimethylsilyloxycyclohex-3-en-1-yl]ethanone has a molecular weight of 380.58 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(benzenesulfinyl)-2-methoxy-6-methyl-4-trimethylsilyloxycyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 134880228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).