1,3-dichloro-2,4,6,9-tetrahydroxy-7-(2-hydroxy-4-methoxy-6-methylphenyl)-12,12-dimethyltetracen-5-one

C28H22Cl2O7 — CID 154709360

IUPAC1,3-dichloro-2,4,6,9-tetrahydroxy-7-(2-hydroxy-4-methoxy-6-methylphenyl)-12,12-dimethyltetracen-5-one
SMILESCOc1cc(C)c(-c2cc(O)cc3cc4c(c(O)c23)C(=O)c2c(O)c(Cl)c(O)c(Cl)c2C4(C)C)c(O)c1
InChIInChI=1S/C28H22Cl2O7/c1-10-5-13(37-4)9-16(32)17(10)14-8-12(31)6-11-7-15-19(24(33)18(11)14)25(34)20-21(28(15,2)3)22(29)27(36)23(30)26(20)35/h5-9,31-33,35-36H,1-4H3
InChIKeyHMZXZIDIQLTYCI-UHFFFAOYSA-N
MW541.38 g/mol
LogP6.53
Rot. Bonds2

About 1,3-dichloro-2,4,6,9-tetrahydroxy-7-(2-hydroxy-4-methoxy-6-methylphenyl)-12,12-dimethyltetracen-5-one

1,3-dichloro-2,4,6,9-tetrahydroxy-7-(2-hydroxy-4-methoxy-6-methylphenyl)-12,12-dimethyltetracen-5-one (PubChem CID 154709360) has the molecular formula C28H22Cl2O7 and a molecular weight of 541.38 g/mol. Its IUPAC name is 1,3-dichloro-2,4,6,9-tetrahydroxy-7-(2-hydroxy-4-methoxy-6-methylphenyl)-12,12-dimethyltetracen-5-one.

Molecular Properties

Compound Name1,3-dichloro-2,4,6,9-tetrahydroxy-7-(2-hydroxy-4-methoxy-6-methylphenyl)-12,12-dimethyltetracen-5-one
PubChem CID154709360
Molecular FormulaC28H22Cl2O7
Molecular Weight541.38 g/mol
Exact Mass540.07
IUPAC Name1,3-dichloro-2,4,6,9-tetrahydroxy-7-(2-hydroxy-4-methoxy-6-methylphenyl)-12,12-dimethyltetracen-5-one
SMILESCOc1cc(C)c(-c2cc(O)cc3cc4c(c(O)c23)C(=O)c2c(O)c(Cl)c(O)c(Cl)c2C4(C)C)c(O)c1
InChIInChI=1S/C28H22Cl2O7/c1-10-5-13(37-4)9-16(32)17(10)14-8-12(31)6-11-7-15-19(24(33)18(11)14)25(34)20-21(28(15,2)3)22(29)27(36)23(30)26(20)35/h5-9,31-33,35-36H,1-4H3
InChIKeyHMZXZIDIQLTYCI-UHFFFAOYSA-N
XLogP6.53
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.38
LogP ≤ 56.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 1,3-dichloro-2,4,6,9-tetrahydroxy-7-(2-hydroxy-4-methoxy-6-methylphenyl)-12,12-dimethyltetracen-5-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
3,10-dichloro-7-(3-chloro-4,6-dihydroxy-2-methylphenyl)-4,6,9-trihydroxy-2-methoxy-12,12-dimethyltetracen-5-one
CID 156580626
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-(2,4-dihydroxy-6-methylphenyl)-8,10,12-trihydroxy-3,6,6-trimethylnaphtho[3,2-g]isoquinolin-11-one
CID 163110335
1-hydroxy-6-methoxy-3,8-dimethylanthracene-9,10-dione
CID 59981445
10-chloro-7-(2,4-dimethoxy-6-methylphenyl)-2,4,5a-trihydroxy-9-methoxy-12,12-dimethyl-11,11a-dihydrotetracene-5,6-dione
CID 163112488
2-chloro-5-methoxy-3-methylphenol
CID 144544904
(2S,4S)-2,4,9-trihydroxy-6-methoxy-8-methyl-3,4-dihydro-2H-anthracen-1-one
CID 139590311
(1S,2R,3S,4S)-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
CID 57380811
(4R)-4,10,11-trihydroxy-8-methoxy-4-methyl-3,5-dihydrobenzo[h][2]benzoxepin-1-one
CID 162881070
(11R,12S,13S,14S)-4,11,12,13,14-pentahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione
CID 139585152
(10S,11S,12R,13R,14R)-4,11,12,13,14-pentahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione
CID 162932372

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2,4,6,9-tetrahydroxy-7-(2-hydroxy-4-methoxy-6-methylphenyl)-12,12-dimethyltetracen-5-one?
The IUPAC name of 1,3-dichloro-2,4,6,9-tetrahydroxy-7-(2-hydroxy-4-methoxy-6-methylphenyl)-12,12-dimethyltetracen-5-one (CID 154709360) is 1,3-dichloro-2,4,6,9-tetrahydroxy-7-(2-hydroxy-4-methoxy-6-methylphenyl)-12,12-dimethyltetracen-5-one.
What is the SMILES notation for 1,3-dichloro-2,4,6,9-tetrahydroxy-7-(2-hydroxy-4-methoxy-6-methylphenyl)-12,12-dimethyltetracen-5-one?
The canonical SMILES for 1,3-dichloro-2,4,6,9-tetrahydroxy-7-(2-hydroxy-4-methoxy-6-methylphenyl)-12,12-dimethyltetracen-5-one is COc1cc(C)c(-c2cc(O)cc3cc4c(c(O)c23)C(=O)c2c(O)c(Cl)c(O)c(Cl)c2C4(C)C)c(O)c1.
What is the InChIKey of 1,3-dichloro-2,4,6,9-tetrahydroxy-7-(2-hydroxy-4-methoxy-6-methylphenyl)-12,12-dimethyltetracen-5-one?
The InChIKey is HMZXZIDIQLTYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2O7/c1-10-5-13(37-4)9-16(32)17(10)14-8-12(31)6-11-7-15-19(24(33)18(11)14)25(34)20-21(28(15,2)3)22(29)27(36)23(30)26(20)35/h5-9,31-33,35-36H,1-4H3.
What are the key properties of 1,3-dichloro-2,4,6,9-tetrahydroxy-7-(2-hydroxy-4-methoxy-6-methylphenyl)-12,12-dimethyltetracen-5-one?
1,3-dichloro-2,4,6,9-tetrahydroxy-7-(2-hydroxy-4-methoxy-6-methylphenyl)-12,12-dimethyltetracen-5-one has a molecular weight of 541.38 g/mol, XLogP of 6.53, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2,4,6,9-tetrahydroxy-7-(2-hydroxy-4-methoxy-6-methylphenyl)-12,12-dimethyltetracen-5-one is sourced from PubChem (CID 154709360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).