ethyl (1R)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate

C19H27NO4 — CID 127254173

IUPACethyl (1R)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
SMILESCCOC(=O)N1CCC2(O)CCCCC2[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C19H27NO4/c1-3-24-18(21)20-13-12-19(22)11-5-4-6-16(19)17(20)14-7-9-15(23-2)10-8-14/h7-10,16-17,22H,3-6,11-13H2,1-2H3/t16?,17-,19?/m0/s1
InChIKeyIKACVUUEOWOOPQ-HFCFLWKCSA-N
MW333.43 g/mol
LogP3.52
Rot. Bonds3

About ethyl (1R)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate

ethyl (1R)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate (PubChem CID 127254173) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is ethyl (1R)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
PubChem CID127254173
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Nameethyl (1R)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
SMILESCCOC(=O)N1CCC2(O)CCCCC2[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C19H27NO4/c1-3-24-18(21)20-13-12-19(22)11-5-4-6-16(19)17(20)14-7-9-15(23-2)10-8-14/h7-10,16-17,22H,3-6,11-13H2,1-2H3/t16?,17-,19?/m0/s1
InChIKeyIKACVUUEOWOOPQ-HFCFLWKCSA-N
XLogP3.52
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (1R)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate?
The IUPAC name of ethyl (1R)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate (CID 127254173) is ethyl (1R)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate.
What is the SMILES notation for ethyl (1R)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate?
The canonical SMILES for ethyl (1R)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate is CCOC(=O)N1CCC2(O)CCCCC2[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of ethyl (1R)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate?
The InChIKey is IKACVUUEOWOOPQ-HFCFLWKCSA-N. The full InChI is InChI=1S/C19H27NO4/c1-3-24-18(21)20-13-12-19(22)11-5-4-6-16(19)17(20)14-7-9-15(23-2)10-8-14/h7-10,16-17,22H,3-6,11-13H2,1-2H3/t16?,17-,19?/m0/s1.
What are the key properties of ethyl (1R)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate?
ethyl (1R)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate is sourced from PubChem (CID 127254173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).