4-(2-methoxyphenyl)-1,2,3,3a,5,6,7,7a-octahydroisoindole-4,5-diol

C15H21NO3 — CID 67714228

IUPAC4-(2-methoxyphenyl)-1,2,3,3a,5,6,7,7a-octahydroisoindole-4,5-diol
SMILESCOc1ccccc1C1(O)C(O)CCC2CNCC21
InChIInChI=1S/C15H21NO3/c1-19-13-5-3-2-4-11(13)15(18)12-9-16-8-10(12)6-7-14(15)17/h2-5,10,12,14,16-18H,6-9H2,1H3
InChIKeyOFBSSURWCKABNO-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.87
Rot. Bonds2

About 4-(2-methoxyphenyl)-1,2,3,3a,5,6,7,7a-octahydroisoindole-4,5-diol

4-(2-methoxyphenyl)-1,2,3,3a,5,6,7,7a-octahydroisoindole-4,5-diol (PubChem CID 67714228) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-1,2,3,3a,5,6,7,7a-octahydroisoindole-4,5-diol.

Molecular Properties

Compound Name4-(2-methoxyphenyl)-1,2,3,3a,5,6,7,7a-octahydroisoindole-4,5-diol
PubChem CID67714228
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name4-(2-methoxyphenyl)-1,2,3,3a,5,6,7,7a-octahydroisoindole-4,5-diol
SMILESCOc1ccccc1C1(O)C(O)CCC2CNCC21
InChIInChI=1S/C15H21NO3/c1-19-13-5-3-2-4-11(13)15(18)12-9-16-8-10(12)6-7-14(15)17/h2-5,10,12,14,16-18H,6-9H2,1H3
InChIKeyOFBSSURWCKABNO-UHFFFAOYSA-N
XLogP0.87
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-(2-methoxyphenyl)-1,2,3,3a,5,6,7,7a-octahydroisoindole-4,5-diol with MolForge

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Related Compounds

(3aS,7aR)-4-(2-methoxyphenyl)-6-methyl-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol
CID 57207521
4-(2-methoxyphenyl)-7-methyl-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol
CID 131719999
4-(2-methoxyphenyl)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol
CID 19376827
(7aS)-4-(2-methoxyphenyl)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol;hydrochloride
CID 67803841
(3aR,6aS)-5-(2-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 71262063
1-(2-methoxyphenyl)-4-methylcyclohexan-1-ol
CID 60794785
7-(2,3-dimethoxyphenyl)bicyclo[4.1.0]heptan-7-ol
CID 79331887
2-methoxy-1-(2-methoxyphenyl)cyclohexan-1-ol
CID 106873696
(3aR,9aR)-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindole
CID 11030912
(4R)-4-(2-methoxyphenyl)-3,3-dimethylpyrrolidine
CID 129411572
3-(2-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171958442
1-[1-(2-methoxyphenyl)cyclopropyl]piperidin-4-ol
CID 167714033

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)-1,2,3,3a,5,6,7,7a-octahydroisoindole-4,5-diol?
The IUPAC name of 4-(2-methoxyphenyl)-1,2,3,3a,5,6,7,7a-octahydroisoindole-4,5-diol (CID 67714228) is 4-(2-methoxyphenyl)-1,2,3,3a,5,6,7,7a-octahydroisoindole-4,5-diol.
What is the SMILES notation for 4-(2-methoxyphenyl)-1,2,3,3a,5,6,7,7a-octahydroisoindole-4,5-diol?
The canonical SMILES for 4-(2-methoxyphenyl)-1,2,3,3a,5,6,7,7a-octahydroisoindole-4,5-diol is COc1ccccc1C1(O)C(O)CCC2CNCC21.
What is the InChIKey of 4-(2-methoxyphenyl)-1,2,3,3a,5,6,7,7a-octahydroisoindole-4,5-diol?
The InChIKey is OFBSSURWCKABNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-19-13-5-3-2-4-11(13)15(18)12-9-16-8-10(12)6-7-14(15)17/h2-5,10,12,14,16-18H,6-9H2,1H3.
What are the key properties of 4-(2-methoxyphenyl)-1,2,3,3a,5,6,7,7a-octahydroisoindole-4,5-diol?
4-(2-methoxyphenyl)-1,2,3,3a,5,6,7,7a-octahydroisoindole-4,5-diol has a molecular weight of 263.34 g/mol, XLogP of 0.87, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)-1,2,3,3a,5,6,7,7a-octahydroisoindole-4,5-diol is sourced from PubChem (CID 67714228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).