(3aR,5R,6R,7aS)-6-(2-chloro-4-methoxyphenoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol

C15H20ClNO3 — CID 172669514

IUPAC(3aR,5R,6R,7aS)-6-(2-chloro-4-methoxyphenoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol
SMILESCOc1ccc(O[C@@H]2C[C@@H]3CNC[C@@H]3C[C@H]2O)c(Cl)c1
InChIInChI=1S/C15H20ClNO3/c1-19-11-2-3-14(12(16)6-11)20-15-5-10-8-17-7-9(10)4-13(15)18/h2-3,6,9-10,13,15,17-18H,4-5,7-8H2,1H3/t9-,10+,13+,15+/m0/s1
InChIKeyNAPDQPOGYSZCKB-LHAYTIOMSA-N
MW297.78 g/mol
LogP2.09
Rot. Bonds3

About (3aR,5R,6R,7aS)-6-(2-chloro-4-methoxyphenoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol

(3aR,5R,6R,7aS)-6-(2-chloro-4-methoxyphenoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol (PubChem CID 172669514) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-6-(2-chloro-4-methoxyphenoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-6-(2-chloro-4-methoxyphenoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol
PubChem CID172669514
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name(3aR,5R,6R,7aS)-6-(2-chloro-4-methoxyphenoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol
SMILESCOc1ccc(O[C@@H]2C[C@@H]3CNC[C@@H]3C[C@H]2O)c(Cl)c1
InChIInChI=1S/C15H20ClNO3/c1-19-11-2-3-14(12(16)6-11)20-15-5-10-8-17-7-9(10)4-13(15)18/h2-3,6,9-10,13,15,17-18H,4-5,7-8H2,1H3/t9-,10+,13+,15+/m0/s1
InChIKeyNAPDQPOGYSZCKB-LHAYTIOMSA-N
XLogP2.09
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,5R,6R,7aS)-6-(2-chloro-4-methoxyphenoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-6-(2-chloro-4-methoxyphenoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-6-(2-chloro-4-methoxyphenoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol (CID 172669514) is (3aR,5R,6R,7aS)-6-(2-chloro-4-methoxyphenoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-6-(2-chloro-4-methoxyphenoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-6-(2-chloro-4-methoxyphenoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol is COc1ccc(O[C@@H]2C[C@@H]3CNC[C@@H]3C[C@H]2O)c(Cl)c1.
What is the InChIKey of (3aR,5R,6R,7aS)-6-(2-chloro-4-methoxyphenoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol?
The InChIKey is NAPDQPOGYSZCKB-LHAYTIOMSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-19-11-2-3-14(12(16)6-11)20-15-5-10-8-17-7-9(10)4-13(15)18/h2-3,6,9-10,13,15,17-18H,4-5,7-8H2,1H3/t9-,10+,13+,15+/m0/s1.
What are the key properties of (3aR,5R,6R,7aS)-6-(2-chloro-4-methoxyphenoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol?
(3aR,5R,6R,7aS)-6-(2-chloro-4-methoxyphenoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol has a molecular weight of 297.78 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-6-(2-chloro-4-methoxyphenoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol is sourced from PubChem (CID 172669514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).