(3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-(2-phenylmethoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid

C24H30ClNO5 — CID 172912552

IUPAC(3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-(2-phenylmethoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
SMILESO=CO.O[C@@H]1C[C@H]2CN(CCOCc3ccccc3)C[C@H]2C[C@H]1Oc1cccc(Cl)c1
InChIInChI=1S/C23H28ClNO3.CH2O2/c24-20-7-4-8-21(13-20)28-23-12-19-15-25(14-18(19)11-22(23)26)9-10-27-16-17-5-2-1-3-6-17;2-1-3/h1-8,13,18-19,22-23,26H,9-12,14-16H2;1H,(H,2,3)/t18-,19+,22+,23+;/m0./s1
InChIKeyNKFLONLRRMHGPT-JFHGCCTISA-N
MW447.96 g/mol
LogP3.71
Rot. Bonds7

About (3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-(2-phenylmethoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid

(3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-(2-phenylmethoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid (PubChem CID 172912552) has the molecular formula C24H30ClNO5 and a molecular weight of 447.96 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-(2-phenylmethoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-(2-phenylmethoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
PubChem CID172912552
Molecular FormulaC24H30ClNO5
Molecular Weight447.96 g/mol
Exact Mass447.18
IUPAC Name(3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-(2-phenylmethoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
SMILESO=CO.O[C@@H]1C[C@H]2CN(CCOCc3ccccc3)C[C@H]2C[C@H]1Oc1cccc(Cl)c1
InChIInChI=1S/C23H28ClNO3.CH2O2/c24-20-7-4-8-21(13-20)28-23-12-19-15-25(14-18(19)11-22(23)26)9-10-27-16-17-5-2-1-3-6-17;2-1-3/h1-8,13,18-19,22-23,26H,9-12,14-16H2;1H,(H,2,3)/t18-,19+,22+,23+;/m0./s1
InChIKeyNKFLONLRRMHGPT-JFHGCCTISA-N
XLogP3.71
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.96
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-(2-phenylmethoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid?
The IUPAC name of (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) is (3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-(2-phenylmethoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid.
What is the SMILES notation for (3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-(2-phenylmethoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid?
The canonical SMILES for (3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-(2-phenylmethoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid is O=CO.O[C@@H]1C[C@H]2CN(CCOCc3ccccc3)C[C@H]2C[C@H]1Oc1cccc(Cl)c1.
What is the InChIKey of (3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-(2-phenylmethoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid?
The InChIKey is NKFLONLRRMHGPT-JFHGCCTISA-N. The full InChI is InChI=1S/C23H28ClNO3.CH2O2/c24-20-7-4-8-21(13-20)28-23-12-19-15-25(14-18(19)11-22(23)26)9-10-27-16-17-5-2-1-3-6-17;2-1-3/h1-8,13,18-19,22-23,26H,9-12,14-16H2;1H,(H,2,3)/t18-,19+,22+,23+;/m0./s1.
What are the key properties of (3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-(2-phenylmethoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid?
(3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-(2-phenylmethoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid has a molecular weight of 447.96 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-(2-phenylmethoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid is sourced from PubChem (CID 172912552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).