ethane;ethyl 6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate

C17H33NO3 — CID 145428993

IUPACethane;ethyl 6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate
SMILESCC.CCOC(=O)N1CCC2C(C)(CCC(O)C2(C)C)C1
InChIInChI=1S/C15H27NO3.C2H6/c1-5-19-13(18)16-9-7-11-14(2,3)12(17)6-8-15(11,4)10-16;1-2/h11-12,17H,5-10H2,1-4H3;1-2H3
InChIKeyOAXNUIYVOQRDIJ-UHFFFAOYSA-N
MW299.45 g/mol
LogP3.68
Rot. Bonds1

About ethane;ethyl 6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate

ethane;ethyl 6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate (PubChem CID 145428993) has the molecular formula C17H33NO3 and a molecular weight of 299.45 g/mol. Its IUPAC name is ethane;ethyl 6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate
PubChem CID145428993
Molecular FormulaC17H33NO3
Molecular Weight299.45 g/mol
Exact Mass299.25
IUPAC Nameethane;ethyl 6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate
SMILESCC.CCOC(=O)N1CCC2C(C)(CCC(O)C2(C)C)C1
InChIInChI=1S/C15H27NO3.C2H6/c1-5-19-13(18)16-9-7-11-14(2,3)12(17)6-8-15(11,4)10-16;1-2/h11-12,17H,5-10H2,1-4H3;1-2H3
InChIKeyOAXNUIYVOQRDIJ-UHFFFAOYSA-N
XLogP3.68
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.45
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of ethane;ethyl 6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate (CID 145428993) is ethane;ethyl 6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for ethane;ethyl 6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for ethane;ethyl 6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate is CC.CCOC(=O)N1CCC2C(C)(CCC(O)C2(C)C)C1.
What is the InChIKey of ethane;ethyl 6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate?
The InChIKey is OAXNUIYVOQRDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3.C2H6/c1-5-19-13(18)16-9-7-11-14(2,3)12(17)6-8-15(11,4)10-16;1-2/h11-12,17H,5-10H2,1-4H3;1-2H3.
What are the key properties of ethane;ethyl 6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate?
ethane;ethyl 6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate has a molecular weight of 299.45 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 145428993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).