3-(2,2-dimethyl-1-phenylpropyl)-4-hydroxy-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyran-2-one

C22H30O3 — CID 54691093

IUPAC3-(2,2-dimethyl-1-phenylpropyl)-4-hydroxy-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyran-2-one
SMILESCC(C)(C)C(C1=C(O)C2CCCCCCC2OC1=O)c1ccccc1
InChIInChI=1S/C22H30O3/c1-22(2,3)19(15-11-7-6-8-12-15)18-20(23)16-13-9-4-5-10-14-17(16)25-21(18)24/h6-8,11-12,16-17,19,23H,4-5,9-10,13-14H2,1-3H3
InChIKeyFWECAHMGJRAKJF-UHFFFAOYSA-N
MW342.48 g/mol
LogP5.52
Rot. Bonds2

About 3-(2,2-dimethyl-1-phenylpropyl)-4-hydroxy-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyran-2-one

3-(2,2-dimethyl-1-phenylpropyl)-4-hydroxy-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyran-2-one (PubChem CID 54691093) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is 3-(2,2-dimethyl-1-phenylpropyl)-4-hydroxy-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyran-2-one.

Molecular Properties

Compound Name3-(2,2-dimethyl-1-phenylpropyl)-4-hydroxy-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyran-2-one
PubChem CID54691093
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name3-(2,2-dimethyl-1-phenylpropyl)-4-hydroxy-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyran-2-one
SMILESCC(C)(C)C(C1=C(O)C2CCCCCCC2OC1=O)c1ccccc1
InChIInChI=1S/C22H30O3/c1-22(2,3)19(15-11-7-6-8-12-15)18-20(23)16-13-9-4-5-10-14-17(16)25-21(18)24/h6-8,11-12,16-17,19,23H,4-5,9-10,13-14H2,1-3H3
InChIKeyFWECAHMGJRAKJF-UHFFFAOYSA-N
XLogP5.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.48
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(2,2-dimethyl-1-phenylpropyl)-4-hydroxy-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyran-2-one with MolForge

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Related Compounds

U-96988
CID 54686718
Hhpp-cpo
CID 54684772
5,6,7,8,9,10-Hexahydro-4-hydroxy-3-(1-phenylpropyl)cycloocta[B]pyran-2-one
CID 54685311
4-hydroxy-6-(2-phenylethyl)-3-(1-phenylpropyl)-2H-pyran-2-one
CID 54688880
3-[cyclopropyl(phenyl)methyl]-4-hydroxy-2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-2-one
CID 54688881
4-hydroxy-3-(1-phenylbutyl)-2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-2-one
CID 54688882
4-hydroxy-3-(2-methyl-1-phenylpropyl)-2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-2-one
CID 54688883
3-(diphenylmethyl)-4-hydroxy-2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-2-one
CID 54688884
4-hydroxy-3-(1-phenylpentyl)-2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-2-one
CID 54688005
4-hydroxy-3-(3-methyl-1-phenylbutyl)-2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-2-one
CID 54688006
6,7,8,9-Tetrahydro-4-hydroxy-3-(1-phenylpropyl)cyclohepta[B]pyran-2-one
CID 54708746
4-hydroxy-3-(1-phenylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyran-2-one
CID 54680835

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-1-phenylpropyl)-4-hydroxy-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyran-2-one?
The IUPAC name of 3-(2,2-dimethyl-1-phenylpropyl)-4-hydroxy-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyran-2-one (CID 54691093) is 3-(2,2-dimethyl-1-phenylpropyl)-4-hydroxy-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyran-2-one.
What is the SMILES notation for 3-(2,2-dimethyl-1-phenylpropyl)-4-hydroxy-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyran-2-one?
The canonical SMILES for 3-(2,2-dimethyl-1-phenylpropyl)-4-hydroxy-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyran-2-one is CC(C)(C)C(C1=C(O)C2CCCCCCC2OC1=O)c1ccccc1.
What is the InChIKey of 3-(2,2-dimethyl-1-phenylpropyl)-4-hydroxy-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyran-2-one?
The InChIKey is FWECAHMGJRAKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O3/c1-22(2,3)19(15-11-7-6-8-12-15)18-20(23)16-13-9-4-5-10-14-17(16)25-21(18)24/h6-8,11-12,16-17,19,23H,4-5,9-10,13-14H2,1-3H3.
What are the key properties of 3-(2,2-dimethyl-1-phenylpropyl)-4-hydroxy-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyran-2-one?
3-(2,2-dimethyl-1-phenylpropyl)-4-hydroxy-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyran-2-one has a molecular weight of 342.48 g/mol, XLogP of 5.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-1-phenylpropyl)-4-hydroxy-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyran-2-one is sourced from PubChem (CID 54691093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).