ethyl (4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate

C15H27NO3 — CID 10659610

IUPACethyl (4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1CC[C@@H]2C(C)(C)[C@@H](O)CC[C@]2(C)C1
InChIInChI=1S/C15H27NO3/c1-5-19-13(18)16-9-7-11-14(2,3)12(17)6-8-15(11,4)10-16/h11-12,17H,5-10H2,1-4H3/t11-,12+,15-/m1/s1
InChIKeyBLBXOMGETAMBQV-TYNCELHUSA-N
MW269.38 g/mol
LogP2.65
Rot. Bonds1

About ethyl (4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate

ethyl (4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate (PubChem CID 10659610) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is ethyl (4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl (4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate
PubChem CID10659610
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Nameethyl (4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1CC[C@@H]2C(C)(C)[C@@H](O)CC[C@]2(C)C1
InChIInChI=1S/C15H27NO3/c1-5-19-13(18)16-9-7-11-14(2,3)12(17)6-8-15(11,4)10-16/h11-12,17H,5-10H2,1-4H3/t11-,12+,15-/m1/s1
InChIKeyBLBXOMGETAMBQV-TYNCELHUSA-N
XLogP2.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of ethyl (4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate (CID 10659610) is ethyl (4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl (4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for ethyl (4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate is CCOC(=O)N1CC[C@@H]2C(C)(C)[C@@H](O)CC[C@]2(C)C1.
What is the InChIKey of ethyl (4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate?
The InChIKey is BLBXOMGETAMBQV-TYNCELHUSA-N. The full InChI is InChI=1S/C15H27NO3/c1-5-19-13(18)16-9-7-11-14(2,3)12(17)6-8-15(11,4)10-16/h11-12,17H,5-10H2,1-4H3/t11-,12+,15-/m1/s1.
What are the key properties of ethyl (4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate?
ethyl (4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate has a molecular weight of 269.38 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 10659610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).