(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;methyl acetate

C20H23NO4 — CID 121437272

IUPAC(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;methyl acetate
SMILESCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.COC(C)=O
InChIInChI=1S/C17H17NO2.C3H6O2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12;1-3(4)5-2/h2-6,13,19-20H,7-9H2,1H3;1-2H3/t13-;/m1./s1
InChIKeyTUFAOUZCELYYJF-BTQNPOSSSA-N
MW341.41 g/mol
LogP3.03
Rot. Bonds

About (6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;methyl acetate

(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;methyl acetate (PubChem CID 121437272) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is (6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;methyl acetate.

Molecular Properties

Compound Name(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;methyl acetate
PubChem CID121437272
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;methyl acetate
SMILESCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.COC(C)=O
InChIInChI=1S/C17H17NO2.C3H6O2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12;1-3(4)5-2/h2-6,13,19-20H,7-9H2,1H3;1-2H3/t13-;/m1./s1
InChIKeyTUFAOUZCELYYJF-BTQNPOSSSA-N
XLogP3.03
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;methyl acetate?
The IUPAC name of (6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;methyl acetate (CID 121437272) is (6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;methyl acetate.
What is the SMILES notation for (6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;methyl acetate?
The canonical SMILES for (6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;methyl acetate is CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.COC(C)=O.
What is the InChIKey of (6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;methyl acetate?
The InChIKey is TUFAOUZCELYYJF-BTQNPOSSSA-N. The full InChI is InChI=1S/C17H17NO2.C3H6O2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12;1-3(4)5-2/h2-6,13,19-20H,7-9H2,1H3;1-2H3/t13-;/m1./s1.
What are the key properties of (6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;methyl acetate?
(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;methyl acetate has a molecular weight of 341.41 g/mol, XLogP of 3.03, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;methyl acetate is sourced from PubChem (CID 121437272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).