(3aR,5R,6R,7aS)-2-[(3-chlorophenyl)methyl]-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid

C23H28ClNO5 — CID 172911221

IUPAC(3aR,5R,6R,7aS)-2-[(3-chlorophenyl)methyl]-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
SMILESCOc1ccccc1O[C@@H]1C[C@@H]2CN(Cc3cccc(Cl)c3)C[C@@H]2C[C@H]1O.O=CO
InChIInChI=1S/C22H26ClNO3.CH2O2/c1-26-20-7-2-3-8-21(20)27-22-11-17-14-24(13-16(17)10-19(22)25)12-15-5-4-6-18(23)9-15;2-1-3/h2-9,16-17,19,22,25H,10-14H2,1H3;1H,(H,2,3)/t16-,17+,19+,22+;/m0./s1
InChIKeyJRYYIBSPIJCVFX-XPFXJDLDSA-N
MW433.93 g/mol
LogP3.70
Rot. Bonds5

About (3aR,5R,6R,7aS)-2-[(3-chlorophenyl)methyl]-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid

(3aR,5R,6R,7aS)-2-[(3-chlorophenyl)methyl]-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid (PubChem CID 172911221) has the molecular formula C23H28ClNO5 and a molecular weight of 433.93 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-2-[(3-chlorophenyl)methyl]-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-2-[(3-chlorophenyl)methyl]-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
PubChem CID172911221
Molecular FormulaC23H28ClNO5
Molecular Weight433.93 g/mol
Exact Mass433.17
IUPAC Name(3aR,5R,6R,7aS)-2-[(3-chlorophenyl)methyl]-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
SMILESCOc1ccccc1O[C@@H]1C[C@@H]2CN(Cc3cccc(Cl)c3)C[C@@H]2C[C@H]1O.O=CO
InChIInChI=1S/C22H26ClNO3.CH2O2/c1-26-20-7-2-3-8-21(20)27-22-11-17-14-24(13-16(17)10-19(22)25)12-15-5-4-6-18(23)9-15;2-1-3/h2-9,16-17,19,22,25H,10-14H2,1H3;1H,(H,2,3)/t16-,17+,19+,22+;/m0./s1
InChIKeyJRYYIBSPIJCVFX-XPFXJDLDSA-N
XLogP3.70
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.93
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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-(3-chlorophenoxy)-2-(2-phenylmethoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
CID 172912552
(3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
CID 172913052
(3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-(2-phenylmethoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172662180
(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
(3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-[2-(1,2,4-triazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
CID 172912462
1-[4-[[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]thiophen-2-yl]ethanone
CID 172660804
(3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 176505720
N-[(3aS,5R,6R,7aR)-6-methoxy-2-[(3-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide;formic acid
CID 172911696
(3aR,5R,6R,7aS)-2-(3-chloro-2-pyridinyl)-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 175641623
(3aS,6aR)-2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 139598522
N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(3-chlorophenyl)acetamide
CID 172655295

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-2-[(3-chlorophenyl)methyl]-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid?
The IUPAC name of (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) is (3aR,5R,6R,7aS)-2-[(3-chlorophenyl)methyl]-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid.
What is the SMILES notation for (3aR,5R,6R,7aS)-2-[(3-chlorophenyl)methyl]-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid?
The canonical SMILES for (3aR,5R,6R,7aS)-2-[(3-chlorophenyl)methyl]-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid is COc1ccccc1O[C@@H]1C[C@@H]2CN(Cc3cccc(Cl)c3)C[C@@H]2C[C@H]1O.O=CO.
What is the InChIKey of (3aR,5R,6R,7aS)-2-[(3-chlorophenyl)methyl]-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid?
The InChIKey is JRYYIBSPIJCVFX-XPFXJDLDSA-N. The full InChI is InChI=1S/C22H26ClNO3.CH2O2/c1-26-20-7-2-3-8-21(20)27-22-11-17-14-24(13-16(17)10-19(22)25)12-15-5-4-6-18(23)9-15;2-1-3/h2-9,16-17,19,22,25H,10-14H2,1H3;1H,(H,2,3)/t16-,17+,19+,22+;/m0./s1.
What are the key properties of (3aR,5R,6R,7aS)-2-[(3-chlorophenyl)methyl]-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid?
(3aR,5R,6R,7aS)-2-[(3-chlorophenyl)methyl]-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid has a molecular weight of 433.93 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-2-[(3-chlorophenyl)methyl]-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid is sourced from PubChem (CID 172911221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).