(3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-(2-phenylmethoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C24H31NO4 — CID 172662180

IUPAC(3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-(2-phenylmethoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCOc1ccccc1O[C@@H]1C[C@@H]2CN(CCOCc3ccccc3)C[C@@H]2C[C@H]1O
InChIInChI=1S/C24H31NO4/c1-27-22-9-5-6-10-23(22)29-24-14-20-16-25(15-19(20)13-21(24)26)11-12-28-17-18-7-3-2-4-8-18/h2-10,19-21,24,26H,11-17H2,1H3/t19-,20+,21+,24+/m0/s1
InChIKeyXANSVMUXUWMTOG-FBHSLPMESA-N
MW397.52 g/mol
LogP3.36
Rot. Bonds8

About (3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-(2-phenylmethoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-(2-phenylmethoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172662180) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-(2-phenylmethoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-(2-phenylmethoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172662180
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Name(3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-(2-phenylmethoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCOc1ccccc1O[C@@H]1C[C@@H]2CN(CCOCc3ccccc3)C[C@@H]2C[C@H]1O
InChIInChI=1S/C24H31NO4/c1-27-22-9-5-6-10-23(22)29-24-14-20-16-25(15-19(20)13-21(24)26)11-12-28-17-18-7-3-2-4-8-18/h2-10,19-21,24,26H,11-17H2,1H3/t19-,20+,21+,24+/m0/s1
InChIKeyXANSVMUXUWMTOG-FBHSLPMESA-N
XLogP3.36
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-(2-phenylmethoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Related Compounds

(3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-(2-phenylmethoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
CID 172912552
(3aR,5R,6R,7aS)-2-[(3-chlorophenyl)methyl]-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
CID 172911221
(3aR,5R,6R,7aS)-2-[(5-chloro-2-pyridinyl)methyl]-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 176503241
(3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172657465
(3aS,6aR)-2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 139598522
1,4-bis(2-phenylmethoxyethyl)piperazine
CID 2973061
[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,7-dimethylindol-2-yl)methanone
CID 172673171
1-methyl-4-(2-phenylmethoxyethyl)piperazine
CID 13309119
methyl 5-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrazine-2-carboxylate
CID 172670668
[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(2-aminoethoxy)-5-methylphenyl]methanone;hydrochloride
CID 172913231
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(1,3-benzoxazol-2-yl)ethanone
CID 172665507
[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,3-benzoxazol-2-yl)methanone
CID 172657396

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-(2-phenylmethoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-(2-phenylmethoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172662180) is (3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-(2-phenylmethoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-(2-phenylmethoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-(2-phenylmethoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is COc1ccccc1O[C@@H]1C[C@@H]2CN(CCOCc3ccccc3)C[C@@H]2C[C@H]1O.
What is the InChIKey of (3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-(2-phenylmethoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is XANSVMUXUWMTOG-FBHSLPMESA-N. The full InChI is InChI=1S/C24H31NO4/c1-27-22-9-5-6-10-23(22)29-24-14-20-16-25(15-19(20)13-21(24)26)11-12-28-17-18-7-3-2-4-8-18/h2-10,19-21,24,26H,11-17H2,1H3/t19-,20+,21+,24+/m0/s1.
What are the key properties of (3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-(2-phenylmethoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-(2-phenylmethoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 397.52 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-(2-phenylmethoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172662180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).