1-[8-[tert-butyl(dimethyl)silyl]oxy-1,3,5,6,7,8-hexahydrocyclopenta[e][2]benzofuran-8b-ylium-5-yl]propan-2-one

C20H31O3Si+ — CID 134851041

IUPAC1-[8-[tert-butyl(dimethyl)silyl]oxy-1,3,5,6,7,8-hexahydrocyclopenta[e][2]benzofuran-8b-ylium-5-yl]propan-2-one
SMILESCC(=O)CC1C=C2COC[C+]2C2=C1CCC2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H31O3Si/c1-13(21)9-14-10-15-11-22-12-17(15)19-16(14)7-8-18(19)23-24(5,6)20(2,3)4/h10,14,18H,7-9,11-12H2,1-6H3/q+1
InChIKeyLWIIBUIVCJIYON-UHFFFAOYSA-N
MW347.55 g/mol
LogP4.61
Rot. Bonds4

About 1-[8-[tert-butyl(dimethyl)silyl]oxy-1,3,5,6,7,8-hexahydrocyclopenta[e][2]benzofuran-8b-ylium-5-yl]propan-2-one

1-[8-[tert-butyl(dimethyl)silyl]oxy-1,3,5,6,7,8-hexahydrocyclopenta[e][2]benzofuran-8b-ylium-5-yl]propan-2-one (PubChem CID 134851041) has the molecular formula C20H31O3Si+ and a molecular weight of 347.55 g/mol. Its IUPAC name is 1-[8-[tert-butyl(dimethyl)silyl]oxy-1,3,5,6,7,8-hexahydrocyclopenta[e][2]benzofuran-8b-ylium-5-yl]propan-2-one.

Molecular Properties

Compound Name1-[8-[tert-butyl(dimethyl)silyl]oxy-1,3,5,6,7,8-hexahydrocyclopenta[e][2]benzofuran-8b-ylium-5-yl]propan-2-one
PubChem CID134851041
Molecular FormulaC20H31O3Si+
Molecular Weight347.55 g/mol
Exact Mass347.20
IUPAC Name1-[8-[tert-butyl(dimethyl)silyl]oxy-1,3,5,6,7,8-hexahydrocyclopenta[e][2]benzofuran-8b-ylium-5-yl]propan-2-one
SMILESCC(=O)CC1C=C2COC[C+]2C2=C1CCC2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H31O3Si/c1-13(21)9-14-10-15-11-22-12-17(15)19-16(14)7-8-18(19)23-24(5,6)20(2,3)4/h10,14,18H,7-9,11-12H2,1-6H3/q+1
InChIKeyLWIIBUIVCJIYON-UHFFFAOYSA-N
XLogP4.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.55
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[8-[tert-butyl(dimethyl)silyl]oxy-1,3,5,6,7,8-hexahydrocyclopenta[e][2]benzofuran-8b-ylium-5-yl]propan-2-one with MolForge

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Related Compounds

1-[8-[Tert-butyl(dimethyl)silyl]oxy-1,3,5,6,7,8-hexahydrocyclopenta[e][2]benzofuran-5a-ylium-5-yl]propan-2-one;palladium
CID 134851040
(1R,3S,7S,7aR)-4-methyl-1,7-bis(prop-1-en-2-yl)-3-[tri(propan-2-yl)silyloxymethyl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one
CID 11327565
(1R,3S,7R,7aR)-4-methyl-7-propan-2-yl-1-prop-1-en-2-yl-3-[tri(propan-2-yl)silyloxymethyl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one
CID 11327626
(3aR,8R,8aR,8bS)-8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4,6,8,8a,8b-hexahydrofuro[3,4-e][2]benzofuran-1,3-dione
CID 12992197
(3aS,6R,8aS,8bR)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3a,4,6,8,8a,8b-hexahydrofuro[3,4-e][2]benzofuran-1,3-dione
CID 101187025

Frequently Asked Questions

What is the IUPAC name of 1-[8-[tert-butyl(dimethyl)silyl]oxy-1,3,5,6,7,8-hexahydrocyclopenta[e][2]benzofuran-8b-ylium-5-yl]propan-2-one?
The IUPAC name of 1-[8-[tert-butyl(dimethyl)silyl]oxy-1,3,5,6,7,8-hexahydrocyclopenta[e][2]benzofuran-8b-ylium-5-yl]propan-2-one (CID 134851041) is 1-[8-[tert-butyl(dimethyl)silyl]oxy-1,3,5,6,7,8-hexahydrocyclopenta[e][2]benzofuran-8b-ylium-5-yl]propan-2-one.
What is the SMILES notation for 1-[8-[tert-butyl(dimethyl)silyl]oxy-1,3,5,6,7,8-hexahydrocyclopenta[e][2]benzofuran-8b-ylium-5-yl]propan-2-one?
The canonical SMILES for 1-[8-[tert-butyl(dimethyl)silyl]oxy-1,3,5,6,7,8-hexahydrocyclopenta[e][2]benzofuran-8b-ylium-5-yl]propan-2-one is CC(=O)CC1C=C2COC[C+]2C2=C1CCC2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[8-[tert-butyl(dimethyl)silyl]oxy-1,3,5,6,7,8-hexahydrocyclopenta[e][2]benzofuran-8b-ylium-5-yl]propan-2-one?
The InChIKey is LWIIBUIVCJIYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31O3Si/c1-13(21)9-14-10-15-11-22-12-17(15)19-16(14)7-8-18(19)23-24(5,6)20(2,3)4/h10,14,18H,7-9,11-12H2,1-6H3/q+1.
What are the key properties of 1-[8-[tert-butyl(dimethyl)silyl]oxy-1,3,5,6,7,8-hexahydrocyclopenta[e][2]benzofuran-8b-ylium-5-yl]propan-2-one?
1-[8-[tert-butyl(dimethyl)silyl]oxy-1,3,5,6,7,8-hexahydrocyclopenta[e][2]benzofuran-8b-ylium-5-yl]propan-2-one has a molecular weight of 347.55 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[tert-butyl(dimethyl)silyl]oxy-1,3,5,6,7,8-hexahydrocyclopenta[e][2]benzofuran-8b-ylium-5-yl]propan-2-one is sourced from PubChem (CID 134851041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).