1-(2,4-dihydroxy-6-methylphenyl)-8,10,12-trihydroxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one

C27H23NO6 — CID 163110335

IUPAC1-(2,4-dihydroxy-6-methylphenyl)-8,10,12-trihydroxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one
SMILESCc1cc2cc3c(c(O)c2c(-c2c(C)cc(O)cc2O)n1)C(=O)c1c(O)cc(O)cc1C3(C)C
InChIInChI=1S/C27H23NO6/c1-11-5-14(29)9-18(31)20(11)24-21-13(6-12(2)28-24)7-16-23(25(21)33)26(34)22-17(27(16,3)4)8-15(30)10-19(22)32/h5-10,29-33H,1-4H3
InChIKeyKBGWOSVCJRWWKU-UHFFFAOYSA-N
MW457.48 g/mol
LogP4.92
Rot. Bonds1

About 1-(2,4-dihydroxy-6-methylphenyl)-8,10,12-trihydroxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one

1-(2,4-dihydroxy-6-methylphenyl)-8,10,12-trihydroxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one (PubChem CID 163110335) has the molecular formula C27H23NO6 and a molecular weight of 457.48 g/mol. Its IUPAC name is 1-(2,4-dihydroxy-6-methylphenyl)-8,10,12-trihydroxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one.

Molecular Properties

Compound Name1-(2,4-dihydroxy-6-methylphenyl)-8,10,12-trihydroxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one
PubChem CID163110335
Molecular FormulaC27H23NO6
Molecular Weight457.48 g/mol
Exact Mass457.15
IUPAC Name1-(2,4-dihydroxy-6-methylphenyl)-8,10,12-trihydroxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one
SMILESCc1cc2cc3c(c(O)c2c(-c2c(C)cc(O)cc2O)n1)C(=O)c1c(O)cc(O)cc1C3(C)C
InChIInChI=1S/C27H23NO6/c1-11-5-14(29)9-18(31)20(11)24-21-13(6-12(2)28-24)7-16-23(25(21)33)26(34)22-17(27(16,3)4)8-15(30)10-19(22)32/h5-10,29-33H,1-4H3
InChIKeyKBGWOSVCJRWWKU-UHFFFAOYSA-N
XLogP4.92
TPSA131.11 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 54.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 1-(2,4-dihydroxy-6-methylphenyl)-8,10,12-trihydroxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one with MolForge

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Related Compounds

9-chloro-1-(2,4-dimethoxy-6-methylphenyl)-8,10,12-trihydroxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one
CID 163114566
9-chloro-1-(2,4-dimethoxy-6-methylphenyl)-12-hydroxy-8,10-dimethoxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one
CID 164613343
1,3-dichloro-2,4,6,9-tetrahydroxy-7-(2-hydroxy-4-methoxy-6-methylphenyl)-12,12-dimethyltetracen-5-one
CID 154709360
(10S)-1,6,10-trihydroxy-2-(hydroxymethyl)-8,10-dimethylanthracen-9-one
CID 162965688
(10R)-1,6,10-trihydroxy-2-(hydroxymethyl)-8,10-dimethylanthracen-9-one
CID 169491879
(12R)-2,4,6,9-tetrahydroxy-7-methyl-12-[(5R)-1,3,8,11-tetrahydroxy-10-methyl-12-oxo-5H-tetracen-5-yl]-12H-tetracen-5-one
CID 166634380
(5S)-5,9-dihydroxy-1,3,5,8-tetramethylbenzo[g]isoquinolin-10-one
CID 146683962
3,10-dichloro-7-(3-chloro-4,6-dihydroxy-2-methylphenyl)-4,6,9-trihydroxy-2-methoxy-12,12-dimethyltetracen-5-one
CID 156580626
3,7,15,19,21,24-hexahydroxy-24-methyl-7-propyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(26),2,4(9),10,12,14,16(25),18(23),19,21-decaene-5,17-dione
CID 16656643
6-(2,4-dihydroxy-6-methylphenyl)pyran-2-one
CID 102032958
5,12-dihydroxy-2,8,8,10-tetramethyl-1,2-dihydronaphtho[7,6-f]isochromene-4,9,11-trione
CID 162904198
1-hydroxy-2,8,10,10-tetramethyl-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-one
CID 146683959

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dihydroxy-6-methylphenyl)-8,10,12-trihydroxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one?
The IUPAC name of 1-(2,4-dihydroxy-6-methylphenyl)-8,10,12-trihydroxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one (CID 163110335) is 1-(2,4-dihydroxy-6-methylphenyl)-8,10,12-trihydroxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one.
What is the SMILES notation for 1-(2,4-dihydroxy-6-methylphenyl)-8,10,12-trihydroxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one?
The canonical SMILES for 1-(2,4-dihydroxy-6-methylphenyl)-8,10,12-trihydroxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one is Cc1cc2cc3c(c(O)c2c(-c2c(C)cc(O)cc2O)n1)C(=O)c1c(O)cc(O)cc1C3(C)C.
What is the InChIKey of 1-(2,4-dihydroxy-6-methylphenyl)-8,10,12-trihydroxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one?
The InChIKey is KBGWOSVCJRWWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO6/c1-11-5-14(29)9-18(31)20(11)24-21-13(6-12(2)28-24)7-16-23(25(21)33)26(34)22-17(27(16,3)4)8-15(30)10-19(22)32/h5-10,29-33H,1-4H3.
What are the key properties of 1-(2,4-dihydroxy-6-methylphenyl)-8,10,12-trihydroxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one?
1-(2,4-dihydroxy-6-methylphenyl)-8,10,12-trihydroxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one has a molecular weight of 457.48 g/mol, XLogP of 4.92, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dihydroxy-6-methylphenyl)-8,10,12-trihydroxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one is sourced from PubChem (CID 163110335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).