1-[6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-8-phenyl-4,7-dihydro-3aH-cyclohepta[b]furan-3-yl]ethanone

C25H34O3Si — CID 102132037

IUPAC1-[6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-8-phenyl-4,7-dihydro-3aH-cyclohepta[b]furan-3-yl]ethanone
SMILESCC(=O)C1=C(C)OC2=C(c3ccccc3)CC(O[Si](C)(C)C(C)(C)C)=C(C)CC21
InChIInChI=1S/C25H34O3Si/c1-16-14-21-23(17(2)26)18(3)27-24(21)20(19-12-10-9-11-13-19)15-22(16)28-29(7,8)25(4,5)6/h9-13,21H,14-15H2,1-8H3
InChIKeySMGFMPSMQVBDRY-UHFFFAOYSA-N
MW410.63 g/mol
LogP7.00
Rot. Bonds4

About 1-[6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-8-phenyl-4,7-dihydro-3aH-cyclohepta[b]furan-3-yl]ethanone

1-[6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-8-phenyl-4,7-dihydro-3aH-cyclohepta[b]furan-3-yl]ethanone (PubChem CID 102132037) has the molecular formula C25H34O3Si and a molecular weight of 410.63 g/mol. Its IUPAC name is 1-[6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-8-phenyl-4,7-dihydro-3aH-cyclohepta[b]furan-3-yl]ethanone.

Molecular Properties

Compound Name1-[6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-8-phenyl-4,7-dihydro-3aH-cyclohepta[b]furan-3-yl]ethanone
PubChem CID102132037
Molecular FormulaC25H34O3Si
Molecular Weight410.63 g/mol
Exact Mass410.23
IUPAC Name1-[6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-8-phenyl-4,7-dihydro-3aH-cyclohepta[b]furan-3-yl]ethanone
SMILESCC(=O)C1=C(C)OC2=C(c3ccccc3)CC(O[Si](C)(C)C(C)(C)C)=C(C)CC21
InChIInChI=1S/C25H34O3Si/c1-16-14-21-23(17(2)26)18(3)27-24(21)20(19-12-10-9-11-13-19)15-22(16)28-29(7,8)25(4,5)6/h9-13,21H,14-15H2,1-8H3
InChIKeySMGFMPSMQVBDRY-UHFFFAOYSA-N
XLogP7.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.63
LogP ≤ 57.00
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-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethanone
CID 167714781
2-[tert-butyl(dimethyl)silyl]oxyphenol
CID 10878826
tert-butyl-dimethyl-[(2-methyl-3H-inden-1-yl)oxy]silane
CID 10491616
4-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]but-2-enoic acid
CID 67215564
[2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl acetate
CID 15535714
methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-8-phenyl-8-azabicyclo[3.2.1]octa-2,6-diene-2-carboxylate
CID 102381973
1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-phenylbutan-1-one
CID 70670904
[(2S,3S,5R,6R)-2,6-diacetyloxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexyl] acetate
CID 10031871
tert-butyl-dimethyl-(5-phenylcyclohexen-1-yl)oxysilane
CID 11392094
6-[tert-butyl(dimethyl)silyl]oxy-7,8-diphenyl-2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-triene-9-carboxylic acid
CID 69228002
methyl (2S)-2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclohex-2-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 10672233
tert-butyl 3-methyl-4-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 11345968

Frequently Asked Questions

What is the IUPAC name of 1-[6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-8-phenyl-4,7-dihydro-3aH-cyclohepta[b]furan-3-yl]ethanone?
The IUPAC name of 1-[6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-8-phenyl-4,7-dihydro-3aH-cyclohepta[b]furan-3-yl]ethanone (CID 102132037) is 1-[6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-8-phenyl-4,7-dihydro-3aH-cyclohepta[b]furan-3-yl]ethanone.
What is the SMILES notation for 1-[6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-8-phenyl-4,7-dihydro-3aH-cyclohepta[b]furan-3-yl]ethanone?
The canonical SMILES for 1-[6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-8-phenyl-4,7-dihydro-3aH-cyclohepta[b]furan-3-yl]ethanone is CC(=O)C1=C(C)OC2=C(c3ccccc3)CC(O[Si](C)(C)C(C)(C)C)=C(C)CC21.
What is the InChIKey of 1-[6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-8-phenyl-4,7-dihydro-3aH-cyclohepta[b]furan-3-yl]ethanone?
The InChIKey is SMGFMPSMQVBDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O3Si/c1-16-14-21-23(17(2)26)18(3)27-24(21)20(19-12-10-9-11-13-19)15-22(16)28-29(7,8)25(4,5)6/h9-13,21H,14-15H2,1-8H3.
What are the key properties of 1-[6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-8-phenyl-4,7-dihydro-3aH-cyclohepta[b]furan-3-yl]ethanone?
1-[6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-8-phenyl-4,7-dihydro-3aH-cyclohepta[b]furan-3-yl]ethanone has a molecular weight of 410.63 g/mol, XLogP of 7.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-8-phenyl-4,7-dihydro-3aH-cyclohepta[b]furan-3-yl]ethanone is sourced from PubChem (CID 102132037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).