2,2-dimethyl-1-phenylmethoxy-3,3a,4,6,7,8-hexahydro-1H-cyclopenta[g]azulen-5-one

C22H26O2 — CID 102106176

IUPAC2,2-dimethyl-1-phenylmethoxy-3,3a,4,6,7,8-hexahydro-1H-cyclopenta[g]azulen-5-one
SMILESCC1(C)CC2CC(=O)C3=C(C=C2C1OCc1ccccc1)CCC3
InChIInChI=1S/C22H26O2/c1-22(2)13-17-12-20(23)18-10-6-9-16(18)11-19(17)21(22)24-14-15-7-4-3-5-8-15/h3-5,7-8,11,17,21H,6,9-10,12-14H2,1-2H3
InChIKeyYSNIBODXZGYHDL-UHFFFAOYSA-N
MW322.45 g/mol
LogP5.00
Rot. Bonds3

About 2,2-dimethyl-1-phenylmethoxy-3,3a,4,6,7,8-hexahydro-1H-cyclopenta[g]azulen-5-one

2,2-dimethyl-1-phenylmethoxy-3,3a,4,6,7,8-hexahydro-1H-cyclopenta[g]azulen-5-one (PubChem CID 102106176) has the molecular formula C22H26O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 2,2-dimethyl-1-phenylmethoxy-3,3a,4,6,7,8-hexahydro-1H-cyclopenta[g]azulen-5-one.

Molecular Properties

Compound Name2,2-dimethyl-1-phenylmethoxy-3,3a,4,6,7,8-hexahydro-1H-cyclopenta[g]azulen-5-one
PubChem CID102106176
Molecular FormulaC22H26O2
Molecular Weight322.45 g/mol
Exact Mass322.19
IUPAC Name2,2-dimethyl-1-phenylmethoxy-3,3a,4,6,7,8-hexahydro-1H-cyclopenta[g]azulen-5-one
SMILESCC1(C)CC2CC(=O)C3=C(C=C2C1OCc1ccccc1)CCC3
InChIInChI=1S/C22H26O2/c1-22(2)13-17-12-20(23)18-10-6-9-16(18)11-19(17)21(22)24-14-15-7-4-3-5-8-15/h3-5,7-8,11,17,21H,6,9-10,12-14H2,1-2H3
InChIKeyYSNIBODXZGYHDL-UHFFFAOYSA-N
XLogP5.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,2-dimethyl-1-phenylmethoxy-3,3a,4,6,7,8-hexahydro-1H-cyclopenta[g]azulen-5-one with MolForge

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Related Compounds

[(1R,2R,4R)-4,7,7-trimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl] benzoate
CID 53990904
[(1S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] benzoate
CID 10445834
(4aS,5S)-4a-methyl-5-phenylmethoxy-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 15352878
[(3S,4S,8aR)-3-isopropyl-3,6,6,8a-tetramethyl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] benzoate
CID 71594124
[(3R,4S,8aR)-3-hydroxy-3-isopropyl-6,8a-dimethyl-7-oxo-2,3a,4,8-tetrahydro-1H-azulen-4-yl] benzoate
CID 71594141
Benzyl 2-(4,4-dimethyl-2-oxocyclopentyl)acetate
CID 101063172
4(2H)-Benzofuranone, 3,5,6,7-tetrahydro-6,6-dimethyl-2-phenyl-
CID 11390852
6-(Benzyloxy)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 376775
7-(Benzyloxy)-8,8-dimethylbicyclo[3.2.1]octan-2-one
CID 376777
7a-Methyl-5-oxo-2,3,5,6,7,7a-hexahydro-1H-inden-1-yl benzoate
CID 13033878
[(1R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] benzoate
CID 10038770
(4S,6aR)-3,5,5-trimethyl-4-phenylmethoxy-1,4,6,6a-tetrahydropentalen-2-one
CID 10539992

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-phenylmethoxy-3,3a,4,6,7,8-hexahydro-1H-cyclopenta[g]azulen-5-one?
The IUPAC name of 2,2-dimethyl-1-phenylmethoxy-3,3a,4,6,7,8-hexahydro-1H-cyclopenta[g]azulen-5-one (CID 102106176) is 2,2-dimethyl-1-phenylmethoxy-3,3a,4,6,7,8-hexahydro-1H-cyclopenta[g]azulen-5-one.
What is the SMILES notation for 2,2-dimethyl-1-phenylmethoxy-3,3a,4,6,7,8-hexahydro-1H-cyclopenta[g]azulen-5-one?
The canonical SMILES for 2,2-dimethyl-1-phenylmethoxy-3,3a,4,6,7,8-hexahydro-1H-cyclopenta[g]azulen-5-one is CC1(C)CC2CC(=O)C3=C(C=C2C1OCc1ccccc1)CCC3.
What is the InChIKey of 2,2-dimethyl-1-phenylmethoxy-3,3a,4,6,7,8-hexahydro-1H-cyclopenta[g]azulen-5-one?
The InChIKey is YSNIBODXZGYHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O2/c1-22(2)13-17-12-20(23)18-10-6-9-16(18)11-19(17)21(22)24-14-15-7-4-3-5-8-15/h3-5,7-8,11,17,21H,6,9-10,12-14H2,1-2H3.
What are the key properties of 2,2-dimethyl-1-phenylmethoxy-3,3a,4,6,7,8-hexahydro-1H-cyclopenta[g]azulen-5-one?
2,2-dimethyl-1-phenylmethoxy-3,3a,4,6,7,8-hexahydro-1H-cyclopenta[g]azulen-5-one has a molecular weight of 322.45 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-phenylmethoxy-3,3a,4,6,7,8-hexahydro-1H-cyclopenta[g]azulen-5-one is sourced from PubChem (CID 102106176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).