sodium;1,3-benzodioxol-5-ol;2,3-dihydro-1,4-benzodioxin-6-ol;hydroperoxy-hydroxy-dimethyl-oxo-λ6-sulfane;7-hydroxyquinoline-8-carbaldehyde;methane;5-methoxy-1,3-benzodioxole;5-methoxy-1,3-benzodioxole-4-carbaldehyde;6-methoxy-2,3-dihydro-1,4-benzodioxine;6-methoxy-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde;7-methoxyquinoline-8-carbaldehyde;bis(propan-2-one);quinolin-7-ol;hydroxide

C97H126N3NaO32S — CID 157334239

IUPACsodium;1,3-benzodioxol-5-ol;2,3-dihydro-1,4-benzodioxin-6-ol;hydroperoxy-hydroxy-dimethyl-oxo-λ6-sulfane;7-hydroxyquinoline-8-carbaldehyde;methane;5-methoxy-1,3-benzodioxole;5-methoxy-1,3-benzodioxole-4-carbaldehyde;6-methoxy-2,3-dihydro-1,4-benzodioxine;6-methoxy-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde;7-methoxyquinoline-8-carbaldehyde;bis(propan-2-one);quinolin-7-ol;hydroxide
SMILESC.C.C.C.C.C.C.C.CC(C)=O.CC(C)=O.COc1ccc2c(c1)OCCO2.COc1ccc2c(c1)OCO2.COc1ccc2c(c1C=O)OCCO2.COc1ccc2c(c1C=O)OCO2.COc1ccc2cccnc2c1C=O.CS(C)(=O)(O)OO.O=Cc1c(O)ccc2cccnc12.Oc1ccc2c(c1)OCCO2.Oc1ccc2c(c1)OCO2.Oc1ccc2cccnc2c1.[Na+].[OH-]
InChIInChI=1S/C11H9NO2.C10H7NO2.C10H10O4.C9H7NO.C9H8O4.C9H10O3.2C8H8O3.C7H6O3.2C3H6O.C2H8O4S.8CH4.Na.H2O/c1-14-10-5-4-8-3-2-6-12-11(8)9(10)7-13;12-6-8-9(13)4-3-7-2-1-5-11-10(7)8;1-12-8-2-3-9-10(7(8)6-11)14-5-4-13-9;11-8-4-3-7-2-1-5-10-9(7)6-8;1-11-7-2-3-8-9(6(7)4-10)13-5-12-8;1-10-7-2-3-8-9(6-7)12-5-4-11-8;1-9-6-2-3-7-8(4-6)11-5-10-7;9-6-1-2-7-8(5-6)11-4-3-10-7;8-5-1-2-6-7(3-5)10-4-9-6;2*1-3(2)4;1-7(2,4,5)6-3;;;;;;;;;;/h2-7H,1H3;1-6,13H;2-3,6H,4-5H2,1H3;1-6,11H;2-4H,5H2,1H3;2-3,6H,4-5H2,1H3;2-4H,5H2,1H3;1-2,5,9H,3-4H2;1-3,8H,4H2;2*1-2H3;3H,1-2H3,(H,4,5);8*1H4;;1H2/q;;;;;;;;;;;;;;;;;;;;+1;/p-1
InChIKeyBFQLWAYWBSPJQT-UHFFFAOYSA-M
MW1901.12 g/mol
LogP16.49
Rot. Bonds10

About sodium;1,3-benzodioxol-5-ol;2,3-dihydro-1,4-benzodioxin-6-ol;hydroperoxy-hydroxy-dimethyl-oxo-λ6-sulfane;7-hydroxyquinoline-8-carbaldehyde;methane;5-methoxy-1,3-benzodioxole;5-methoxy-1,3-benzodioxole-4-carbaldehyde;6-methoxy-2,3-dihydro-1,4-benzodioxine;6-methoxy-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde;7-methoxyquinoline-8-carbaldehyde;bis(propan-2-one);quinolin-7-ol;hydroxide

sodium;1,3-benzodioxol-5-ol;2,3-dihydro-1,4-benzodioxin-6-ol;hydroperoxy-hydroxy-dimethyl-oxo-λ6-sulfane;7-hydroxyquinoline-8-carbaldehyde;methane;5-methoxy-1,3-benzodioxole;5-methoxy-1,3-benzodioxole-4-carbaldehyde;6-methoxy-2,3-dihydro-1,4-benzodioxine;6-methoxy-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde;7-methoxyquinoline-8-carbaldehyde;bis(propan-2-one);quinolin-7-ol;hydroxide (PubChem CID 157334239) has the molecular formula C97H126N3NaO32S and a molecular weight of 1901.12 g/mol. Its IUPAC name is sodium;1,3-benzodioxol-5-ol;2,3-dihydro-1,4-benzodioxin-6-ol;hydroperoxy-hydroxy-dimethyl-oxo-λ6-sulfane;7-hydroxyquinoline-8-carbaldehyde;methane;5-methoxy-1,3-benzodioxole;5-methoxy-1,3-benzodioxole-4-carbaldehyde;6-methoxy-2,3-dihydro-1,4-benzodioxine;6-methoxy-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde;7-methoxyquinoline-8-carbaldehyde;bis(propan-2-one);quinolin-7-ol;hydroxide.

Molecular Properties

Compound Namesodium;1,3-benzodioxol-5-ol;2,3-dihydro-1,4-benzodioxin-6-ol;hydroperoxy-hydroxy-dimethyl-oxo-λ6-sulfane;7-hydroxyquinoline-8-carbaldehyde;methane;5-methoxy-1,3-benzodioxole;5-methoxy-1,3-benzodioxole-4-carbaldehyde;6-methoxy-2,3-dihydro-1,4-benzodioxine;6-methoxy-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde;7-methoxyquinoline-8-carbaldehyde;bis(propan-2-one);quinolin-7-ol;hydroxide
PubChem CID157334239
Molecular FormulaC97H126N3NaO32S
Molecular Weight1901.12 g/mol
Exact Mass1899.79
IUPAC Namesodium;1,3-benzodioxol-5-ol;2,3-dihydro-1,4-benzodioxin-6-ol;hydroperoxy-hydroxy-dimethyl-oxo-λ6-sulfane;7-hydroxyquinoline-8-carbaldehyde;methane;5-methoxy-1,3-benzodioxole;5-methoxy-1,3-benzodioxole-4-carbaldehyde;6-methoxy-2,3-dihydro-1,4-benzodioxine;6-methoxy-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde;7-methoxyquinoline-8-carbaldehyde;bis(propan-2-one);quinolin-7-ol;hydroxide
SMILESC.C.C.C.C.C.C.C.CC(C)=O.CC(C)=O.COc1ccc2c(c1)OCCO2.COc1ccc2c(c1)OCO2.COc1ccc2c(c1C=O)OCCO2.COc1ccc2c(c1C=O)OCO2.COc1ccc2cccnc2c1C=O.CS(C)(=O)(O)OO.O=Cc1c(O)ccc2cccnc12.Oc1ccc2c(c1)OCCO2.Oc1ccc2c(c1)OCO2.Oc1ccc2cccnc2c1.[Na+].[OH-]
InChIInChI=1S/C11H9NO2.C10H7NO2.C10H10O4.C9H7NO.C9H8O4.C9H10O3.2C8H8O3.C7H6O3.2C3H6O.C2H8O4S.8CH4.Na.H2O/c1-14-10-5-4-8-3-2-6-12-11(8)9(10)7-13;12-6-8-9(13)4-3-7-2-1-5-11-10(7)8;1-12-8-2-3-9-10(7(8)6-11)14-5-4-13-9;11-8-4-3-7-2-1-5-10-9(7)6-8;1-11-7-2-3-8-9(6(7)4-10)13-5-12-8;1-10-7-2-3-8-9(6-7)12-5-4-11-8;1-9-6-2-3-7-8(4-6)11-5-10-7;9-6-1-2-7-8(5-6)11-4-3-10-7;8-5-1-2-6-7(3-5)10-4-9-6;2*1-3(2)4;1-7(2,4,5)6-3;;;;;;;;;;/h2-7H,1H3;1-6,13H;2-3,6H,4-5H2,1H3;1-6,11H;2-4H,5H2,1H3;2-3,6H,4-5H2,1H3;2-4H,5H2,1H3;1-2,5,9H,3-4H2;1-3,8H,4H2;2*1-2H3;3H,1-2H3,(H,4,5);8*1H4;;1H2/q;;;;;;;;;;;;;;;;;;;;+1;/p-1
InChIKeyBFQLWAYWBSPJQT-UHFFFAOYSA-M
XLogP16.49
TPSA475.68 Ų
H-Bond Donors6
H-Bond Acceptors34
Rotatable Bonds10
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001901.12
LogP ≤ 516.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze sodium;1,3-benzodioxol-5-ol;2,3-dihydro-1,4-benzodioxin-6-ol;hydroperoxy-hydroxy-dimethyl-oxo-λ6-sulfane;7-hydroxyquinoline-8-carbaldehyde;methane;5-methoxy-1,3-benzodioxole;5-methoxy-1,3-benzodioxole-4-carbaldehyde;6-methoxy-2,3-dihydro-1,4-benzodioxine;6-methoxy-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde;7-methoxyquinoline-8-carbaldehyde;bis(propan-2-one);quinolin-7-ol;hydroxide with MolForge

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Related Compounds

[3-(1,3-Benzodioxol-5-yl)-6-ethyl-4-oxochromen-7-yl] acetate;[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propylchromen-7-yl] methanesulfonate;5,7-dihydroxy-3-quinolin-2-ylchromen-4-one;7-hydroxy-3-(4-methoxyphenyl)chromen-4-one;7-hydroxy-3-(4-methoxyphenyl)-8-methylchromen-4-one;7-hydroxy-3-pyridin-2-ylchromen-4-one;7-methoxy-3-(4-methylphenyl)chromen-4-one;[3-(4-methylphenyl)-4-oxochromen-7-yl] acetate
CID 158079857
Sodium;1,3-benzodioxol-5-ol;2,3-dihydro-1,4-benzodioxin-6-ol;7-hydroxyquinoline-8-carbaldehyde;5-methoxy-1,3-benzodioxole;5-methoxy-1,3-benzodioxole-4-carbaldehyde;6-methoxy-2,3-dihydro-1,4-benzodioxine;6-methoxy-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde;7-methoxyquinoline-8-carbaldehyde;bis(propan-2-one);quinolin-7-ol;hydroxide
CID 158392267

Frequently Asked Questions

What is the IUPAC name of sodium;1,3-benzodioxol-5-ol;2,3-dihydro-1,4-benzodioxin-6-ol;hydroperoxy-hydroxy-dimethyl-oxo-λ6-sulfane;7-hydroxyquinoline-8-carbaldehyde;methane;5-methoxy-1,3-benzodioxole;5-methoxy-1,3-benzodioxole-4-carbaldehyde;6-methoxy-2,3-dihydro-1,4-benzodioxine;6-methoxy-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde;7-methoxyquinoline-8-carbaldehyde;bis(propan-2-one);quinolin-7-ol;hydroxide?
The IUPAC name of sodium;1,3-benzodioxol-5-ol;2,3-dihydro-1,4-benzodioxin-6-ol;hydroperoxy-hydroxy-dimethyl-oxo-λ6-sulfane;7-hydroxyquinoline-8-carbaldehyde;methane;5-methoxy-1,3-benzodioxole;5-methoxy-1,3-benzodioxole-4-carbaldehyde;6-methoxy-2,3-dihydro-1,4-benzodioxine;6-methoxy-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde;7-methoxyquinoline-8-carbaldehyde;bis(propan-2-one);quinolin-7-ol;hydroxide (CID 157334239) is sodium;1,3-benzodioxol-5-ol;2,3-dihydro-1,4-benzodioxin-6-ol;hydroperoxy-hydroxy-dimethyl-oxo-λ6-sulfane;7-hydroxyquinoline-8-carbaldehyde;methane;5-methoxy-1,3-benzodioxole;5-methoxy-1,3-benzodioxole-4-carbaldehyde;6-methoxy-2,3-dihydro-1,4-benzodioxine;6-methoxy-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde;7-methoxyquinoline-8-carbaldehyde;bis(propan-2-one);quinolin-7-ol;hydroxide.
What is the SMILES notation for sodium;1,3-benzodioxol-5-ol;2,3-dihydro-1,4-benzodioxin-6-ol;hydroperoxy-hydroxy-dimethyl-oxo-λ6-sulfane;7-hydroxyquinoline-8-carbaldehyde;methane;5-methoxy-1,3-benzodioxole;5-methoxy-1,3-benzodioxole-4-carbaldehyde;6-methoxy-2,3-dihydro-1,4-benzodioxine;6-methoxy-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde;7-methoxyquinoline-8-carbaldehyde;bis(propan-2-one);quinolin-7-ol;hydroxide?
The canonical SMILES for sodium;1,3-benzodioxol-5-ol;2,3-dihydro-1,4-benzodioxin-6-ol;hydroperoxy-hydroxy-dimethyl-oxo-λ6-sulfane;7-hydroxyquinoline-8-carbaldehyde;methane;5-methoxy-1,3-benzodioxole;5-methoxy-1,3-benzodioxole-4-carbaldehyde;6-methoxy-2,3-dihydro-1,4-benzodioxine;6-methoxy-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde;7-methoxyquinoline-8-carbaldehyde;bis(propan-2-one);quinolin-7-ol;hydroxide is C.C.C.C.C.C.C.C.CC(C)=O.CC(C)=O.COc1ccc2c(c1)OCCO2.COc1ccc2c(c1)OCO2.COc1ccc2c(c1C=O)OCCO2.COc1ccc2c(c1C=O)OCO2.COc1ccc2cccnc2c1C=O.CS(C)(=O)(O)OO.O=Cc1c(O)ccc2cccnc12.Oc1ccc2c(c1)OCCO2.Oc1ccc2c(c1)OCO2.Oc1ccc2cccnc2c1.[Na+].[OH-].
What is the InChIKey of sodium;1,3-benzodioxol-5-ol;2,3-dihydro-1,4-benzodioxin-6-ol;hydroperoxy-hydroxy-dimethyl-oxo-λ6-sulfane;7-hydroxyquinoline-8-carbaldehyde;methane;5-methoxy-1,3-benzodioxole;5-methoxy-1,3-benzodioxole-4-carbaldehyde;6-methoxy-2,3-dihydro-1,4-benzodioxine;6-methoxy-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde;7-methoxyquinoline-8-carbaldehyde;bis(propan-2-one);quinolin-7-ol;hydroxide?
The InChIKey is BFQLWAYWBSPJQT-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H9NO2.C10H7NO2.C10H10O4.C9H7NO.C9H8O4.C9H10O3.2C8H8O3.C7H6O3.2C3H6O.C2H8O4S.8CH4.Na.H2O/c1-14-10-5-4-8-3-2-6-12-11(8)9(10)7-13;12-6-8-9(13)4-3-7-2-1-5-11-10(7)8;1-12-8-2-3-9-10(7(8)6-11)14-5-4-13-9;11-8-4-3-7-2-1-5-10-9(7)6-8;1-11-7-2-3-8-9(6(7)4-10)13-5-12-8;1-10-7-2-3-8-9(6-7)12-5-4-11-8;1-9-6-2-3-7-8(4-6)11-5-10-7;9-6-1-2-7-8(5-6)11-4-3-10-7;8-5-1-2-6-7(3-5)10-4-9-6;2*1-3(2)4;1-7(2,4,5)6-3;;;;;;;;;;/h2-7H,1H3;1-6,13H;2-3,6H,4-5H2,1H3;1-6,11H;2-4H,5H2,1H3;2-3,6H,4-5H2,1H3;2-4H,5H2,1H3;1-2,5,9H,3-4H2;1-3,8H,4H2;2*1-2H3;3H,1-2H3,(H,4,5);8*1H4;;1H2/q;;;;;;;;;;;;;;;;;;;;+1;/p-1.
What are the key properties of sodium;1,3-benzodioxol-5-ol;2,3-dihydro-1,4-benzodioxin-6-ol;hydroperoxy-hydroxy-dimethyl-oxo-λ6-sulfane;7-hydroxyquinoline-8-carbaldehyde;methane;5-methoxy-1,3-benzodioxole;5-methoxy-1,3-benzodioxole-4-carbaldehyde;6-methoxy-2,3-dihydro-1,4-benzodioxine;6-methoxy-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde;7-methoxyquinoline-8-carbaldehyde;bis(propan-2-one);quinolin-7-ol;hydroxide?
sodium;1,3-benzodioxol-5-ol;2,3-dihydro-1,4-benzodioxin-6-ol;hydroperoxy-hydroxy-dimethyl-oxo-λ6-sulfane;7-hydroxyquinoline-8-carbaldehyde;methane;5-methoxy-1,3-benzodioxole;5-methoxy-1,3-benzodioxole-4-carbaldehyde;6-methoxy-2,3-dihydro-1,4-benzodioxine;6-methoxy-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde;7-methoxyquinoline-8-carbaldehyde;bis(propan-2-one);quinolin-7-ol;hydroxide has a molecular weight of 1901.12 g/mol, XLogP of 16.49, 10 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1,3-benzodioxol-5-ol;2,3-dihydro-1,4-benzodioxin-6-ol;hydroperoxy-hydroxy-dimethyl-oxo-λ6-sulfane;7-hydroxyquinoline-8-carbaldehyde;methane;5-methoxy-1,3-benzodioxole;5-methoxy-1,3-benzodioxole-4-carbaldehyde;6-methoxy-2,3-dihydro-1,4-benzodioxine;6-methoxy-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde;7-methoxyquinoline-8-carbaldehyde;bis(propan-2-one);quinolin-7-ol;hydroxide is sourced from PubChem (CID 157334239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).