[(7S,7aR)-9-hydroxy-4,12-dimethyl-2,3,4,4a,5,6,7,7a-octahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] acetate

C19H25NO4 — CID 71175525

IUPAC[(7S,7aR)-9-hydroxy-4,12-dimethyl-2,3,4,4a,5,6,7,7a-octahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] acetate
SMILESCC(=O)O[C@H]1CCC2C(C)NCCC23c2c(C)ccc(O)c2O[C@@H]13
InChIInChI=1S/C19H25NO4/c1-10-4-6-14(22)17-16(10)19-8-9-20-11(2)13(19)5-7-15(18(19)24-17)23-12(3)21/h4,6,11,13,15,18,20,22H,5,7-9H2,1-3H3/t11?,13?,15-,18-,19?/m0/s1
InChIKeyKBUPQNVUNPEXHD-BRECYLPBSA-N
MW331.41 g/mol
LogP2.42
Rot. Bonds1

About [(7S,7aR)-9-hydroxy-4,12-dimethyl-2,3,4,4a,5,6,7,7a-octahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] acetate

[(7S,7aR)-9-hydroxy-4,12-dimethyl-2,3,4,4a,5,6,7,7a-octahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] acetate (PubChem CID 71175525) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is [(7S,7aR)-9-hydroxy-4,12-dimethyl-2,3,4,4a,5,6,7,7a-octahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] acetate.

Molecular Properties

Compound Name[(7S,7aR)-9-hydroxy-4,12-dimethyl-2,3,4,4a,5,6,7,7a-octahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] acetate
PubChem CID71175525
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name[(7S,7aR)-9-hydroxy-4,12-dimethyl-2,3,4,4a,5,6,7,7a-octahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] acetate
SMILESCC(=O)O[C@H]1CCC2C(C)NCCC23c2c(C)ccc(O)c2O[C@@H]13
InChIInChI=1S/C19H25NO4/c1-10-4-6-14(22)17-16(10)19-8-9-20-11(2)13(19)5-7-15(18(19)24-17)23-12(3)21/h4,6,11,13,15,18,20,22H,5,7-9H2,1-3H3/t11?,13?,15-,18-,19?/m0/s1
InChIKeyKBUPQNVUNPEXHD-BRECYLPBSA-N
XLogP2.42
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(7S,7aR)-9-hydroxy-4,12-dimethyl-2,3,4,4a,5,6,7,7a-octahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7S,7aR)-9-hydroxy-4,12-dimethyl-2,3,4,4a,5,6,7,7a-octahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] acetate?
The IUPAC name of [(7S,7aR)-9-hydroxy-4,12-dimethyl-2,3,4,4a,5,6,7,7a-octahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] acetate (CID 71175525) is [(7S,7aR)-9-hydroxy-4,12-dimethyl-2,3,4,4a,5,6,7,7a-octahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] acetate.
What is the SMILES notation for [(7S,7aR)-9-hydroxy-4,12-dimethyl-2,3,4,4a,5,6,7,7a-octahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] acetate?
The canonical SMILES for [(7S,7aR)-9-hydroxy-4,12-dimethyl-2,3,4,4a,5,6,7,7a-octahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] acetate is CC(=O)O[C@H]1CCC2C(C)NCCC23c2c(C)ccc(O)c2O[C@@H]13.
What is the InChIKey of [(7S,7aR)-9-hydroxy-4,12-dimethyl-2,3,4,4a,5,6,7,7a-octahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] acetate?
The InChIKey is KBUPQNVUNPEXHD-BRECYLPBSA-N. The full InChI is InChI=1S/C19H25NO4/c1-10-4-6-14(22)17-16(10)19-8-9-20-11(2)13(19)5-7-15(18(19)24-17)23-12(3)21/h4,6,11,13,15,18,20,22H,5,7-9H2,1-3H3/t11?,13?,15-,18-,19?/m0/s1.
What are the key properties of [(7S,7aR)-9-hydroxy-4,12-dimethyl-2,3,4,4a,5,6,7,7a-octahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] acetate?
[(7S,7aR)-9-hydroxy-4,12-dimethyl-2,3,4,4a,5,6,7,7a-octahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] acetate has a molecular weight of 331.41 g/mol, XLogP of 2.42, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,7aR)-9-hydroxy-4,12-dimethyl-2,3,4,4a,5,6,7,7a-octahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] acetate is sourced from PubChem (CID 71175525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).