2,3,5-trihydroxy-7,10-dimethoxy-2-methyl-1,3,4,4a,9a,10-hexahydroanthracen-9-one

C17H22O6 — CID 163065685

IUPAC2,3,5-trihydroxy-7,10-dimethoxy-2-methyl-1,3,4,4a,9a,10-hexahydroanthracen-9-one
SMILESCOc1cc(O)c2c(c1)C(=O)C1CC(C)(O)C(O)CC1C2OC
InChIInChI=1S/C17H22O6/c1-17(21)7-11-9(6-13(17)19)16(23-3)14-10(15(11)20)4-8(22-2)5-12(14)18/h4-5,9,11,13,16,18-19,21H,6-7H2,1-3H3
InChIKeyHHHWMYHCKIUPAR-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.42
Rot. Bonds2

About 2,3,5-trihydroxy-7,10-dimethoxy-2-methyl-1,3,4,4a,9a,10-hexahydroanthracen-9-one

2,3,5-trihydroxy-7,10-dimethoxy-2-methyl-1,3,4,4a,9a,10-hexahydroanthracen-9-one (PubChem CID 163065685) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2,3,5-trihydroxy-7,10-dimethoxy-2-methyl-1,3,4,4a,9a,10-hexahydroanthracen-9-one.

Molecular Properties

Compound Name2,3,5-trihydroxy-7,10-dimethoxy-2-methyl-1,3,4,4a,9a,10-hexahydroanthracen-9-one
PubChem CID163065685
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name2,3,5-trihydroxy-7,10-dimethoxy-2-methyl-1,3,4,4a,9a,10-hexahydroanthracen-9-one
SMILESCOc1cc(O)c2c(c1)C(=O)C1CC(C)(O)C(O)CC1C2OC
InChIInChI=1S/C17H22O6/c1-17(21)7-11-9(6-13(17)19)16(23-3)14-10(15(11)20)4-8(22-2)5-12(14)18/h4-5,9,11,13,16,18-19,21H,6-7H2,1-3H3
InChIKeyHHHWMYHCKIUPAR-UHFFFAOYSA-N
XLogP1.42
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2,3,5-trihydroxy-7,10-dimethoxy-2-methyl-1,3,4,4a,9a,10-hexahydroanthracen-9-one with MolForge

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Related Compounds

(2S,3S,4S,4aR,9aR,10S)-2,3,4,8,10-pentahydroxy-6-methoxy-3-methyl-1,2,4,4a,9a,10-hexahydroanthracen-9-one
CID 139038022
(2R,3R,4R,4aS,9aS,10R)-2,3,4,8,10-pentahydroxy-6-methoxy-3-methyl-1,2,4,4a,9a,10-hexahydroanthracen-9-one
CID 42639666
(1R,2S,3S,4aR,9aS)-1,2,3,4a,8,9a-hexahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
CID 101342818
7-methoxy-2,2-dimethyl-3,4-dihydrochromene-4,5-diol
CID 13123193
1,11-dihydroxy-13-(hydroxymethyl)-3,5-dimethoxytricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 78070996
(1S,10R,12S,13S,14R)-4,12,13,14-tetrahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione
CID 101342817
(7R,8S,9R)-4,6,9-trihydroxy-2,8-dimethoxy-9-methyl-7-propan-2-yloxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 130194203
(1S,2R,3S,4S)-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
CID 57380811
(1R,9R,12S,14R)-6-hydroxy-4-methoxy-12-methyl-11,15-dioxatetracyclo[10.2.1.02,7.09,14]pentadeca-2(7),3,5-trien-8-one
CID 156581085
(4R)-4-(2-hydroxy-4,6-dimethoxyphenyl)-1,3-oxazinan-2-one
CID 171185100
(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
(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

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trihydroxy-7,10-dimethoxy-2-methyl-1,3,4,4a,9a,10-hexahydroanthracen-9-one?
The IUPAC name of 2,3,5-trihydroxy-7,10-dimethoxy-2-methyl-1,3,4,4a,9a,10-hexahydroanthracen-9-one (CID 163065685) is 2,3,5-trihydroxy-7,10-dimethoxy-2-methyl-1,3,4,4a,9a,10-hexahydroanthracen-9-one.
What is the SMILES notation for 2,3,5-trihydroxy-7,10-dimethoxy-2-methyl-1,3,4,4a,9a,10-hexahydroanthracen-9-one?
The canonical SMILES for 2,3,5-trihydroxy-7,10-dimethoxy-2-methyl-1,3,4,4a,9a,10-hexahydroanthracen-9-one is COc1cc(O)c2c(c1)C(=O)C1CC(C)(O)C(O)CC1C2OC.
What is the InChIKey of 2,3,5-trihydroxy-7,10-dimethoxy-2-methyl-1,3,4,4a,9a,10-hexahydroanthracen-9-one?
The InChIKey is HHHWMYHCKIUPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O6/c1-17(21)7-11-9(6-13(17)19)16(23-3)14-10(15(11)20)4-8(22-2)5-12(14)18/h4-5,9,11,13,16,18-19,21H,6-7H2,1-3H3.
What are the key properties of 2,3,5-trihydroxy-7,10-dimethoxy-2-methyl-1,3,4,4a,9a,10-hexahydroanthracen-9-one?
2,3,5-trihydroxy-7,10-dimethoxy-2-methyl-1,3,4,4a,9a,10-hexahydroanthracen-9-one has a molecular weight of 322.36 g/mol, XLogP of 1.42, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trihydroxy-7,10-dimethoxy-2-methyl-1,3,4,4a,9a,10-hexahydroanthracen-9-one is sourced from PubChem (CID 163065685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).