(6aS)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol

C18H19NO4 — CID 101426476

IUPAC(6aS)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
SMILESCOc1cc2c3c(c1OC)-c1c(ccc(O)c1O)C[C@@H]3NCC2
InChIInChI=1S/C18H19NO4/c1-22-13-8-10-5-6-19-11-7-9-3-4-12(20)17(21)15(9)16(14(10)11)18(13)23-2/h3-4,8,11,19-21H,5-7H2,1-2H3/t11-/m0/s1
InChIKeyGYBZIPUTSFKFHR-NSHDSACASA-N
MW313.35 g/mol
LogP2.52
Rot. Bonds2

About (6aS)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol

(6aS)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol (PubChem CID 101426476) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is (6aS)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol.

Molecular Properties

Compound Name(6aS)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
PubChem CID101426476
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name(6aS)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
SMILESCOc1cc2c3c(c1OC)-c1c(ccc(O)c1O)C[C@@H]3NCC2
InChIInChI=1S/C18H19NO4/c1-22-13-8-10-5-6-19-11-7-9-3-4-12(20)17(21)15(9)16(14(10)11)18(13)23-2/h3-4,8,11,19-21H,5-7H2,1-2H3/t11-/m0/s1
InChIKeyGYBZIPUTSFKFHR-NSHDSACASA-N
XLogP2.52
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6aS)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol with MolForge

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Related Compounds

1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol
CID 5320211
(6aR)-1,2-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-10,11-diol
CID 163190058
(6aR)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
CID 44559867
1-prop-2-ynyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,10,11-triol
CID 88602693
1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-3,11-diol
CID 14378685
(6aR)-1,2,3,10-tetramethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol
CID 163036989
(6aR)-10-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,11-diol
CID 6454271
1-(11-hydroxy-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-5-yl)-2-(11-hydroxy-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-7-yl)ethane-1,2-diol
CID 101497866
17,18-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene
CID 163023626
9-chloro-1-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-ol
CID 175794329
(6aR)-2-fluoro-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrobromide
CID 11494078
1,10-dimethoxy-2,9-di(propan-2-yloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
CID 11350028

Frequently Asked Questions

What is the IUPAC name of (6aS)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol?
The IUPAC name of (6aS)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol (CID 101426476) is (6aS)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol.
What is the SMILES notation for (6aS)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol?
The canonical SMILES for (6aS)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol is COc1cc2c3c(c1OC)-c1c(ccc(O)c1O)C[C@@H]3NCC2.
What is the InChIKey of (6aS)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol?
The InChIKey is GYBZIPUTSFKFHR-NSHDSACASA-N. The full InChI is InChI=1S/C18H19NO4/c1-22-13-8-10-5-6-19-11-7-9-3-4-12(20)17(21)15(9)16(14(10)11)18(13)23-2/h3-4,8,11,19-21H,5-7H2,1-2H3/t11-/m0/s1.
What are the key properties of (6aS)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol?
(6aS)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol has a molecular weight of 313.35 g/mol, XLogP of 2.52, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol is sourced from PubChem (CID 101426476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).