1-[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-ethoxyethanone

C18H25NO3 — CID 162628668

IUPAC1-[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1C[C@@H]2CCC[C@@](O)(c3ccccc3)[C@@H]2C1
InChIInChI=1S/C18H25NO3/c1-2-22-13-17(20)19-11-14-7-6-10-18(21,16(14)12-19)15-8-4-3-5-9-15/h3-5,8-9,14,16,21H,2,6-7,10-13H2,1H3/t14-,16+,18+/m0/s1
InChIKeyDOGPWHQWJXCXEN-YXJHDRRASA-N
MW303.40 g/mol
LogP2.17
Rot. Bonds4

About 1-[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-ethoxyethanone

1-[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-ethoxyethanone (PubChem CID 162628668) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 1-[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-ethoxyethanone.

Molecular Properties

Compound Name1-[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-ethoxyethanone
PubChem CID162628668
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name1-[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1C[C@@H]2CCC[C@@](O)(c3ccccc3)[C@@H]2C1
InChIInChI=1S/C18H25NO3/c1-2-22-13-17(20)19-11-14-7-6-10-18(21,16(14)12-19)15-8-4-3-5-9-15/h3-5,8-9,14,16,21H,2,6-7,10-13H2,1H3/t14-,16+,18+/m0/s1
InChIKeyDOGPWHQWJXCXEN-YXJHDRRASA-N
XLogP2.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-cyclopent-3-en-1-ylmethanone
CID 135087399
[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone
CID 157016122
[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1-methylindol-4-yl)methanone
CID 135120842
[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(6-amino-3-pyridinyl)methanone
CID 135094498
1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methylphenoxy)ethanone
CID 135090763
[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone
CID 135088980
[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-anilinopyrimidin-5-yl)methanone
CID 162633644
[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-chloro-4-fluorophenyl)methanone
CID 135106968
[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone
CID 162638087
[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 135116955
[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 135096939
3-[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 162628912

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-ethoxyethanone?
The IUPAC name of 1-[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-ethoxyethanone (CID 162628668) is 1-[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-ethoxyethanone.
What is the SMILES notation for 1-[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-ethoxyethanone?
The canonical SMILES for 1-[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-ethoxyethanone is CCOCC(=O)N1C[C@@H]2CCC[C@@](O)(c3ccccc3)[C@@H]2C1.
What is the InChIKey of 1-[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-ethoxyethanone?
The InChIKey is DOGPWHQWJXCXEN-YXJHDRRASA-N. The full InChI is InChI=1S/C18H25NO3/c1-2-22-13-17(20)19-11-14-7-6-10-18(21,16(14)12-19)15-8-4-3-5-9-15/h3-5,8-9,14,16,21H,2,6-7,10-13H2,1H3/t14-,16+,18+/m0/s1.
What are the key properties of 1-[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-ethoxyethanone?
1-[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-ethoxyethanone has a molecular weight of 303.40 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-ethoxyethanone is sourced from PubChem (CID 162628668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).