[(6aR)-11-acetyloxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate

C20H19NO4 — CID 15678215

IUPAC[(6aR)-11-acetyloxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1OC(C)=O)-c1cccc3c1[C@@H](C2)NCC3
InChIInChI=1S/C20H19NO4/c1-11(22)24-17-7-6-14-10-16-18-13(8-9-21-16)4-3-5-15(18)19(14)20(17)25-12(2)23/h3-7,16,21H,8-10H2,1-2H3/t16-/m1/s1
InChIKeyPSKIBBDHVDEYHM-MRXNPFEDSA-N
MW337.38 g/mol
LogP2.95
Rot. Bonds2

About [(6aR)-11-acetyloxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate

[(6aR)-11-acetyloxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate (PubChem CID 15678215) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is [(6aR)-11-acetyloxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate.

Molecular Properties

Compound Name[(6aR)-11-acetyloxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate
PubChem CID15678215
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name[(6aR)-11-acetyloxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1OC(C)=O)-c1cccc3c1[C@@H](C2)NCC3
InChIInChI=1S/C20H19NO4/c1-11(22)24-17-7-6-14-10-16-18-13(8-9-21-16)4-3-5-15(18)19(14)20(17)25-12(2)23/h3-7,16,21H,8-10H2,1-2H3/t16-/m1/s1
InChIKeyPSKIBBDHVDEYHM-MRXNPFEDSA-N
XLogP2.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(6aR)-11-acetyloxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate with MolForge

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Related Compounds

ethane;(11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl) acetate
CID 153398831
(6aR)-10-methoxy-11-[(2-methylpropan-2-yl)oxy]-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
CID 58613152
(4R)-5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-one
CID 7060632
(11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl) 4-aminobutanoate
CID 146343221
1-cyclopropyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
CID 68538685
[(6aS)-6-methyl-11-(4-methylbenzoyl)oxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-methylbenzoate
CID 92846825
[(6aS)-10,11-diacetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-6-yl]methyl 2,2-dimethyldecanoate iodide
CID 129180213
(10-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl) 4-aminobutanoate;chloromethane
CID 153398825
[(6aR)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-azidobutanoate
CID 146343217
(6aR)-10-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,11-diol
CID 6454271
11-(2-methylprop-2-enoxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-ol;hydrochloride
CID 175794277
11-(2,2-difluoroethoxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-ol
CID 175794253

Frequently Asked Questions

What is the IUPAC name of [(6aR)-11-acetyloxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate?
The IUPAC name of [(6aR)-11-acetyloxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate (CID 15678215) is [(6aR)-11-acetyloxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate.
What is the SMILES notation for [(6aR)-11-acetyloxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate?
The canonical SMILES for [(6aR)-11-acetyloxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate is CC(=O)Oc1ccc2c(c1OC(C)=O)-c1cccc3c1[C@@H](C2)NCC3.
What is the InChIKey of [(6aR)-11-acetyloxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate?
The InChIKey is PSKIBBDHVDEYHM-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H19NO4/c1-11(22)24-17-7-6-14-10-16-18-13(8-9-21-16)4-3-5-15(18)19(14)20(17)25-12(2)23/h3-7,16,21H,8-10H2,1-2H3/t16-/m1/s1.
What are the key properties of [(6aR)-11-acetyloxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate?
[(6aR)-11-acetyloxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate has a molecular weight of 337.38 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR)-11-acetyloxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate is sourced from PubChem (CID 15678215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).