(6aS)-1,2,10-trimethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-9-ol

C20H23NO5 — CID 40580557

IUPAC(6aS)-1,2,10-trimethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-9-ol
SMILESCOc1cc2c(cc1O)C[C@H]1c3c(cc(OC)c(OC)c3-2)CC[N+]1(C)[O-]
InChIInChI=1S/C20H23NO5/c1-21(23)6-5-11-9-17(25-3)20(26-4)19-13-10-16(24-2)15(22)8-12(13)7-14(21)18(11)19/h8-10,14,22H,5-7H2,1-4H3/t14-,21?/m0/s1
InChIKeyNBDQYITZRPEYEM-YXWRBFHGSA-N
MW357.41 g/mol
LogP3.18
Rot. Bonds3

About (6aS)-1,2,10-trimethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-9-ol

(6aS)-1,2,10-trimethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-9-ol (PubChem CID 40580557) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is (6aS)-1,2,10-trimethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-9-ol.

Molecular Properties

Compound Name(6aS)-1,2,10-trimethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-9-ol
PubChem CID40580557
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name(6aS)-1,2,10-trimethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-9-ol
SMILESCOc1cc2c(cc1O)C[C@H]1c3c(cc(OC)c(OC)c3-2)CC[N+]1(C)[O-]
InChIInChI=1S/C20H23NO5/c1-21(23)6-5-11-9-17(25-3)20(26-4)19-13-10-16(24-2)15(22)8-12(13)7-14(21)18(11)19/h8-10,14,22H,5-7H2,1-4H3/t14-,21?/m0/s1
InChIKeyNBDQYITZRPEYEM-YXWRBFHGSA-N
XLogP3.18
TPSA70.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(6R,6aS)-2,10-dimethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,9-diol
CID 163189286
(6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol;hydrobromide
CID 172885215
(6aR)-1,2-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-10,11-diol
CID 163190058
3,5,6,7-tetramethoxy-9,10-dihydrophenanthren-2-ol
CID 14049974
(6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol;hydrochloride
CID 45045237
1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-2,9-diol
CID 4621313
(6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-2,9-diol
CID 6928511
1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium
CID 3578566
2-(2,9-dihydroxy-1,10-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-yl)acetonitrile
CID 162869380
(7R,12aS)-3-methoxy-7-methyl-5,6,12,12a-tetrahydroindolo[2,1-a]isoquinolin-7-ium-2,9,10-triol perchlorate
CID 10573800
(7S,13aS)-3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol chloride
CID 127258881
methyl (6aS)-2-hydroxy-1,9,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate
CID 162984652

Frequently Asked Questions

What is the IUPAC name of (6aS)-1,2,10-trimethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-9-ol?
The IUPAC name of (6aS)-1,2,10-trimethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-9-ol (CID 40580557) is (6aS)-1,2,10-trimethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-9-ol.
What is the SMILES notation for (6aS)-1,2,10-trimethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-9-ol?
The canonical SMILES for (6aS)-1,2,10-trimethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-9-ol is COc1cc2c(cc1O)C[C@H]1c3c(cc(OC)c(OC)c3-2)CC[N+]1(C)[O-].
What is the InChIKey of (6aS)-1,2,10-trimethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-9-ol?
The InChIKey is NBDQYITZRPEYEM-YXWRBFHGSA-N. The full InChI is InChI=1S/C20H23NO5/c1-21(23)6-5-11-9-17(25-3)20(26-4)19-13-10-16(24-2)15(22)8-12(13)7-14(21)18(11)19/h8-10,14,22H,5-7H2,1-4H3/t14-,21?/m0/s1.
What are the key properties of (6aS)-1,2,10-trimethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-9-ol?
(6aS)-1,2,10-trimethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-9-ol has a molecular weight of 357.41 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-1,2,10-trimethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-9-ol is sourced from PubChem (CID 40580557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).