1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methylphenoxy)ethanone

C19H27NO3 — CID 135090763

IUPAC1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methylphenoxy)ethanone
SMILESCC[C@@]1(O)CCC[C@@H]2CN(C(=O)COc3ccccc3C)C[C@@H]21
InChIInChI=1S/C19H27NO3/c1-3-19(22)10-6-8-15-11-20(12-16(15)19)18(21)13-23-17-9-5-4-7-14(17)2/h4-5,7,9,15-16,22H,3,6,8,10-13H2,1-2H3/t15-,16+,19-/m1/s1
InChIKeyDHMUFOHNCHAFLM-JTDSTZFVSA-N
MW317.43 g/mol
LogP2.77
Rot. Bonds4

About 1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methylphenoxy)ethanone

1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methylphenoxy)ethanone (PubChem CID 135090763) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methylphenoxy)ethanone
PubChem CID135090763
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methylphenoxy)ethanone
SMILESCC[C@@]1(O)CCC[C@@H]2CN(C(=O)COc3ccccc3C)C[C@@H]21
InChIInChI=1S/C19H27NO3/c1-3-19(22)10-6-8-15-11-20(12-16(15)19)18(21)13-23-17-9-5-4-7-14(17)2/h4-5,7,9,15-16,22H,3,6,8,10-13H2,1-2H3/t15-,16+,19-/m1/s1
InChIKeyDHMUFOHNCHAFLM-JTDSTZFVSA-N
XLogP2.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methylphenoxy)ethanone with MolForge

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Related Compounds

(3aS,7R,7aR)-N-(2-ethoxyphenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide
CID 135090676
1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-phenylprop-2-en-1-one
CID 171145733
[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone
CID 162632603
(3aS,7R,7aR)-7-ethyl-N-(2-ethylphenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide
CID 135114615
1-[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-ethoxyethanone
CID 162628668
[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1-cyclopropylpyrrol-2-yl)methanone
CID 162635920
1-[2-(2-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 43239597
(3aS,7R,7aR)-N-(4-chloro-2-methylphenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide
CID 135108794
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 110366114
1-[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 162628328
ethyl 4-[2-(2-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 807890
ethyl 4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carboxylate
CID 110799178

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methylphenoxy)ethanone?
The IUPAC name of 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) is 1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methylphenoxy)ethanone.
What is the SMILES notation for 1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methylphenoxy)ethanone?
The canonical SMILES for 1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methylphenoxy)ethanone is CC[C@@]1(O)CCC[C@@H]2CN(C(=O)COc3ccccc3C)C[C@@H]21.
What is the InChIKey of 1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methylphenoxy)ethanone?
The InChIKey is DHMUFOHNCHAFLM-JTDSTZFVSA-N. The full InChI is InChI=1S/C19H27NO3/c1-3-19(22)10-6-8-15-11-20(12-16(15)19)18(21)13-23-17-9-5-4-7-14(17)2/h4-5,7,9,15-16,22H,3,6,8,10-13H2,1-2H3/t15-,16+,19-/m1/s1.
What are the key properties of 1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methylphenoxy)ethanone?
1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methylphenoxy)ethanone has a molecular weight of 317.43 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methylphenoxy)ethanone is sourced from PubChem (CID 135090763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).