1-[(3aR,6R,6aR)-2-tert-butyl-6-phenyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-6a-yl]ethanone

C19H24O2 — CID 139260753

IUPAC1-[(3aR,6R,6aR)-2-tert-butyl-6-phenyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-6a-yl]ethanone
SMILESCC(=O)[C@@]12OC(C(C)(C)C)=C[C@H]1CC[C@@H]2c1ccccc1
InChIInChI=1S/C19H24O2/c1-13(20)19-15(12-17(21-19)18(2,3)4)10-11-16(19)14-8-6-5-7-9-14/h5-9,12,15-16H,10-11H2,1-4H3/t15-,16-,19-/m1/s1
InChIKeyPVNRHFHZQUPFGL-GPMSIDNRSA-N
MW284.40 g/mol
LogP4.47
Rot. Bonds2

About 1-[(3aR,6R,6aR)-2-tert-butyl-6-phenyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-6a-yl]ethanone

1-[(3aR,6R,6aR)-2-tert-butyl-6-phenyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-6a-yl]ethanone (PubChem CID 139260753) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is 1-[(3aR,6R,6aR)-2-tert-butyl-6-phenyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-6a-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,6R,6aR)-2-tert-butyl-6-phenyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-6a-yl]ethanone
PubChem CID139260753
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Name1-[(3aR,6R,6aR)-2-tert-butyl-6-phenyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-6a-yl]ethanone
SMILESCC(=O)[C@@]12OC(C(C)(C)C)=C[C@H]1CC[C@@H]2c1ccccc1
InChIInChI=1S/C19H24O2/c1-13(20)19-15(12-17(21-19)18(2,3)4)10-11-16(19)14-8-6-5-7-9-14/h5-9,12,15-16H,10-11H2,1-4H3/t15-,16-,19-/m1/s1
InChIKeyPVNRHFHZQUPFGL-GPMSIDNRSA-N
XLogP4.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(3aR,6R,6aR)-2-tert-butyl-6-phenyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-6a-yl]ethanone with MolForge

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Related Compounds

Methyl 2-oxo-2-(3-phenyl-2-bicyclo[2.2.1]hept-5-enyl)acetate
CID 72819917
(1R,6aS)-3,5,5-trimethyl-1-[(1R,2S)-2-phenylcyclohexyl]oxy-1,4,6,6a-tetrahydropentalen-2-one
CID 14780070
(1R,3R,3aS,6aR)-1,5,5-trimethyl-3-[(1R,2S)-2-phenylcyclohexyl]oxy-1,3,3a,4,6,6a-hexahydropentalen-2-one
CID 14780073
3(2h)-Furanone,2,5-dimethyl-2-(phenylmethyl)-
CID 45096782
3(2h)-Furanone,2-methyl-2-(phenylmethyl)-5-propyl-
CID 45098118
2-Benzyl-2-methyl-5-pentan-3-ylfuran-3-one
CID 86013481
(5S,9S)-9-methyl-2-phenyl-1-oxaspiro[4.4]non-2-en-4-one
CID 101420347
methyl (3aS,6aS)-6a-benzyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate
CID 135012106
(2R)-2-[(1R)-1-(3-fluorophenyl)-3-oxobutyl]-2,5-dimethylfuran-3-one
CID 102434213
methyl 2-oxo-2-[(1S,2R,3R,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]acetate
CID 11368873
1-(2-benzyl-3-methyl-3H-furan-2-yl)ethanone
CID 66881711
2,2,4,4,6,6-hexamethyl-1H-3-benzoxocin-5-one
CID 123642105

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6R,6aR)-2-tert-butyl-6-phenyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-6a-yl]ethanone?
The IUPAC name of 1-[(3aR,6R,6aR)-2-tert-butyl-6-phenyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-6a-yl]ethanone (CID 139260753) is 1-[(3aR,6R,6aR)-2-tert-butyl-6-phenyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-6a-yl]ethanone.
What is the SMILES notation for 1-[(3aR,6R,6aR)-2-tert-butyl-6-phenyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-6a-yl]ethanone?
The canonical SMILES for 1-[(3aR,6R,6aR)-2-tert-butyl-6-phenyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-6a-yl]ethanone is CC(=O)[C@@]12OC(C(C)(C)C)=C[C@H]1CC[C@@H]2c1ccccc1.
What is the InChIKey of 1-[(3aR,6R,6aR)-2-tert-butyl-6-phenyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-6a-yl]ethanone?
The InChIKey is PVNRHFHZQUPFGL-GPMSIDNRSA-N. The full InChI is InChI=1S/C19H24O2/c1-13(20)19-15(12-17(21-19)18(2,3)4)10-11-16(19)14-8-6-5-7-9-14/h5-9,12,15-16H,10-11H2,1-4H3/t15-,16-,19-/m1/s1.
What are the key properties of 1-[(3aR,6R,6aR)-2-tert-butyl-6-phenyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-6a-yl]ethanone?
1-[(3aR,6R,6aR)-2-tert-butyl-6-phenyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-6a-yl]ethanone has a molecular weight of 284.40 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6R,6aR)-2-tert-butyl-6-phenyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-6a-yl]ethanone is sourced from PubChem (CID 139260753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).