6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5,7,8,9,9a,9b-hexahydro-4aH-cyclopenta[h]isochromen-1-one

C19H30O3Si — CID 14655756

IUPAC6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5,7,8,9,9a,9b-hexahydro-4aH-cyclopenta[h]isochromen-1-one
SMILESCC1=CC2CC(O[Si](C)(C)C(C)(C)C)=C3CCCC3C2C(=O)O1
InChIInChI=1S/C19H30O3Si/c1-12-10-13-11-16(22-23(5,6)19(2,3)4)14-8-7-9-15(14)17(13)18(20)21-12/h10,13,15,17H,7-9,11H2,1-6H3
InChIKeyORSDAELLUFZLND-UHFFFAOYSA-N
MW334.53 g/mol
LogP5.16
Rot. Bonds2

About 6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5,7,8,9,9a,9b-hexahydro-4aH-cyclopenta[h]isochromen-1-one

6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5,7,8,9,9a,9b-hexahydro-4aH-cyclopenta[h]isochromen-1-one (PubChem CID 14655756) has the molecular formula C19H30O3Si and a molecular weight of 334.53 g/mol. Its IUPAC name is 6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5,7,8,9,9a,9b-hexahydro-4aH-cyclopenta[h]isochromen-1-one.

Molecular Properties

Compound Name6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5,7,8,9,9a,9b-hexahydro-4aH-cyclopenta[h]isochromen-1-one
PubChem CID14655756
Molecular FormulaC19H30O3Si
Molecular Weight334.53 g/mol
Exact Mass334.20
IUPAC Name6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5,7,8,9,9a,9b-hexahydro-4aH-cyclopenta[h]isochromen-1-one
SMILESCC1=CC2CC(O[Si](C)(C)C(C)(C)C)=C3CCCC3C2C(=O)O1
InChIInChI=1S/C19H30O3Si/c1-12-10-13-11-16(22-23(5,6)19(2,3)4)14-8-7-9-15(14)17(13)18(20)21-12/h10,13,15,17H,7-9,11H2,1-6H3
InChIKeyORSDAELLUFZLND-UHFFFAOYSA-N
XLogP5.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.53
LogP ≤ 55.16
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

6-[Tert-butyl(dimethyl)silyl]oxy-3-methyl-4a,5,7,8,9,10,10a,10b-octahydrobenzo[h]isochromen-1-one
CID 14655758
methyl (3aS,4S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate
CID 11438324
(6aS,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-1,2,6,7,8,9,9a,9b-octahydrocyclopenta[f]chromen-3-one
CID 11724596
ethyl (1S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-3,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 11728229
ethyl (1R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-3,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 11760284
ethyl (3aS,4R,5R)-5-methyl-7-trimethylsilyloxy-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate
CID 16085750
ethyl (1R,2R,4aR,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 16085755
ethyl (1R,2R,8aS)-2-methyl-4-trimethylsilyloxy-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 16085761
methyl (1S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 101759253
9a,11a-dimethyl-7-trimethylsilyloxy-2,3,5a,6,9,9b,10,11-octahydro-1H-indeno[4,5-c]isochromen-5-one
CID 162269417
7-(dimethylsilylmethoxy)-9a,11a-dimethyl-2,3,5a,8,9,9b,10,11-octahydro-1H-indeno[4,5-c]isochromen-5-one
CID 162271568

Frequently Asked Questions

What is the IUPAC name of 6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5,7,8,9,9a,9b-hexahydro-4aH-cyclopenta[h]isochromen-1-one?
The IUPAC name of 6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5,7,8,9,9a,9b-hexahydro-4aH-cyclopenta[h]isochromen-1-one (CID 14655756) is 6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5,7,8,9,9a,9b-hexahydro-4aH-cyclopenta[h]isochromen-1-one.
What is the SMILES notation for 6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5,7,8,9,9a,9b-hexahydro-4aH-cyclopenta[h]isochromen-1-one?
The canonical SMILES for 6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5,7,8,9,9a,9b-hexahydro-4aH-cyclopenta[h]isochromen-1-one is CC1=CC2CC(O[Si](C)(C)C(C)(C)C)=C3CCCC3C2C(=O)O1.
What is the InChIKey of 6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5,7,8,9,9a,9b-hexahydro-4aH-cyclopenta[h]isochromen-1-one?
The InChIKey is ORSDAELLUFZLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3Si/c1-12-10-13-11-16(22-23(5,6)19(2,3)4)14-8-7-9-15(14)17(13)18(20)21-12/h10,13,15,17H,7-9,11H2,1-6H3.
What are the key properties of 6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5,7,8,9,9a,9b-hexahydro-4aH-cyclopenta[h]isochromen-1-one?
6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5,7,8,9,9a,9b-hexahydro-4aH-cyclopenta[h]isochromen-1-one has a molecular weight of 334.53 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5,7,8,9,9a,9b-hexahydro-4aH-cyclopenta[h]isochromen-1-one is sourced from PubChem (CID 14655756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).