4-butyl-8-[tert-butyl(dimethyl)silyl]oxy-5,6,8,9-tetrahydro-1H-cyclopenta[h]isochromen-3-one

C22H34O3Si — CID 134983245

IUPAC4-butyl-8-[tert-butyl(dimethyl)silyl]oxy-5,6,8,9-tetrahydro-1H-cyclopenta[h]isochromen-3-one
SMILESCCCCC1=C2CCC3=CC(O[Si](C)(C)C(C)(C)C)CC3=C2COC1=O
InChIInChI=1S/C22H34O3Si/c1-7-8-9-18-17-11-10-15-12-16(25-26(5,6)22(2,3)4)13-19(15)20(17)14-24-21(18)23/h12,16H,7-11,13-14H2,1-6H3
InChIKeyREOFBYYPCVVHAM-UHFFFAOYSA-N
MW374.60 g/mol
LogP5.84
Rot. Bonds5

About 4-butyl-8-[tert-butyl(dimethyl)silyl]oxy-5,6,8,9-tetrahydro-1H-cyclopenta[h]isochromen-3-one

4-butyl-8-[tert-butyl(dimethyl)silyl]oxy-5,6,8,9-tetrahydro-1H-cyclopenta[h]isochromen-3-one (PubChem CID 134983245) has the molecular formula C22H34O3Si and a molecular weight of 374.60 g/mol. Its IUPAC name is 4-butyl-8-[tert-butyl(dimethyl)silyl]oxy-5,6,8,9-tetrahydro-1H-cyclopenta[h]isochromen-3-one.

Molecular Properties

Compound Name4-butyl-8-[tert-butyl(dimethyl)silyl]oxy-5,6,8,9-tetrahydro-1H-cyclopenta[h]isochromen-3-one
PubChem CID134983245
Molecular FormulaC22H34O3Si
Molecular Weight374.60 g/mol
Exact Mass374.23
IUPAC Name4-butyl-8-[tert-butyl(dimethyl)silyl]oxy-5,6,8,9-tetrahydro-1H-cyclopenta[h]isochromen-3-one
SMILESCCCCC1=C2CCC3=CC(O[Si](C)(C)C(C)(C)C)CC3=C2COC1=O
InChIInChI=1S/C22H34O3Si/c1-7-8-9-18-17-11-10-15-12-16(25-26(5,6)22(2,3)4)13-19(15)20(17)14-24-21(18)23/h12,16H,7-11,13-14H2,1-6H3
InChIKeyREOFBYYPCVVHAM-UHFFFAOYSA-N
XLogP5.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.60
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-8-[tert-butyl(dimethyl)silyl]oxy-5,6,8,9-tetrahydro-1H-cyclopenta[h]isochromen-3-one?
The IUPAC name of 4-butyl-8-[tert-butyl(dimethyl)silyl]oxy-5,6,8,9-tetrahydro-1H-cyclopenta[h]isochromen-3-one (CID 134983245) is 4-butyl-8-[tert-butyl(dimethyl)silyl]oxy-5,6,8,9-tetrahydro-1H-cyclopenta[h]isochromen-3-one.
What is the SMILES notation for 4-butyl-8-[tert-butyl(dimethyl)silyl]oxy-5,6,8,9-tetrahydro-1H-cyclopenta[h]isochromen-3-one?
The canonical SMILES for 4-butyl-8-[tert-butyl(dimethyl)silyl]oxy-5,6,8,9-tetrahydro-1H-cyclopenta[h]isochromen-3-one is CCCCC1=C2CCC3=CC(O[Si](C)(C)C(C)(C)C)CC3=C2COC1=O.
What is the InChIKey of 4-butyl-8-[tert-butyl(dimethyl)silyl]oxy-5,6,8,9-tetrahydro-1H-cyclopenta[h]isochromen-3-one?
The InChIKey is REOFBYYPCVVHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O3Si/c1-7-8-9-18-17-11-10-15-12-16(25-26(5,6)22(2,3)4)13-19(15)20(17)14-24-21(18)23/h12,16H,7-11,13-14H2,1-6H3.
What are the key properties of 4-butyl-8-[tert-butyl(dimethyl)silyl]oxy-5,6,8,9-tetrahydro-1H-cyclopenta[h]isochromen-3-one?
4-butyl-8-[tert-butyl(dimethyl)silyl]oxy-5,6,8,9-tetrahydro-1H-cyclopenta[h]isochromen-3-one has a molecular weight of 374.60 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-8-[tert-butyl(dimethyl)silyl]oxy-5,6,8,9-tetrahydro-1H-cyclopenta[h]isochromen-3-one is sourced from PubChem (CID 134983245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).