(1S,2R,3R,4R)-1,3,4,8-tetrahydroxy-6-methoxy-2,3-dimethyl-2,4-dihydro-1H-anthracene-9,10-dione;(1R,2R)-1,2,5-trihydroxy-7-methoxy-2-methyl-1H-anthracene-9,10-dione

C33H32O13 — CID 157130895

IUPAC(1S,2R,3R,4R)-1,3,4,8-tetrahydroxy-6-methoxy-2,3-dimethyl-2,4-dihydro-1H-anthracene-9,10-dione;(1R,2R)-1,2,5-trihydroxy-7-methoxy-2-methyl-1H-anthracene-9,10-dione
SMILESCOc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@@H](O)[C@@H](C)[C@@](C)(O)[C@@H]1O.COc1cc(O)c2c(c1)C(=O)C1=C(C=C[C@@](C)(O)[C@@H]1O)C2=O
InChIInChI=1S/C17H18O7.C16H14O6/c1-6-13(19)11-12(16(22)17(6,2)23)14(20)8-4-7(24-3)5-9(18)10(8)15(11)21;1-16(21)4-3-8-12(15(16)20)14(19)9-5-7(22-2)6-10(17)11(9)13(8)18/h4-6,13,16,18-19,22-23H,1-3H3;3-6,15,17,20-21H,1-2H3/t6-,13+,16-,17-;15-,16-/m11/s1
InChIKeyAJBHCKDWSCAOOC-BFNMHRFHSA-N
MW636.61 g/mol
LogP0.96
Rot. Bonds2

About (1S,2R,3R,4R)-1,3,4,8-tetrahydroxy-6-methoxy-2,3-dimethyl-2,4-dihydro-1H-anthracene-9,10-dione;(1R,2R)-1,2,5-trihydroxy-7-methoxy-2-methyl-1H-anthracene-9,10-dione

(1S,2R,3R,4R)-1,3,4,8-tetrahydroxy-6-methoxy-2,3-dimethyl-2,4-dihydro-1H-anthracene-9,10-dione;(1R,2R)-1,2,5-trihydroxy-7-methoxy-2-methyl-1H-anthracene-9,10-dione (PubChem CID 157130895) has the molecular formula C33H32O13 and a molecular weight of 636.61 g/mol. Its IUPAC name is (1S,2R,3R,4R)-1,3,4,8-tetrahydroxy-6-methoxy-2,3-dimethyl-2,4-dihydro-1H-anthracene-9,10-dione;(1R,2R)-1,2,5-trihydroxy-7-methoxy-2-methyl-1H-anthracene-9,10-dione.

Molecular Properties

Compound Name(1S,2R,3R,4R)-1,3,4,8-tetrahydroxy-6-methoxy-2,3-dimethyl-2,4-dihydro-1H-anthracene-9,10-dione;(1R,2R)-1,2,5-trihydroxy-7-methoxy-2-methyl-1H-anthracene-9,10-dione
PubChem CID157130895
Molecular FormulaC33H32O13
Molecular Weight636.61 g/mol
Exact Mass636.18
IUPAC Name(1S,2R,3R,4R)-1,3,4,8-tetrahydroxy-6-methoxy-2,3-dimethyl-2,4-dihydro-1H-anthracene-9,10-dione;(1R,2R)-1,2,5-trihydroxy-7-methoxy-2-methyl-1H-anthracene-9,10-dione
SMILESCOc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@@H](O)[C@@H](C)[C@@](C)(O)[C@@H]1O.COc1cc(O)c2c(c1)C(=O)C1=C(C=C[C@@](C)(O)[C@@H]1O)C2=O
InChIInChI=1S/C17H18O7.C16H14O6/c1-6-13(19)11-12(16(22)17(6,2)23)14(20)8-4-7(24-3)5-9(18)10(8)15(11)21;1-16(21)4-3-8-12(15(16)20)14(19)9-5-7(22-2)6-10(17)11(9)13(8)18/h4-6,13,16,18-19,22-23H,1-3H3;3-6,15,17,20-21H,1-2H3/t6-,13+,16-,17-;15-,16-/m11/s1
InChIKeyAJBHCKDWSCAOOC-BFNMHRFHSA-N
XLogP0.96
TPSA228.35 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500636.61
LogP ≤ 50.96
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze (1S,2R,3R,4R)-1,3,4,8-tetrahydroxy-6-methoxy-2,3-dimethyl-2,4-dihydro-1H-anthracene-9,10-dione;(1R,2R)-1,2,5-trihydroxy-7-methoxy-2-methyl-1H-anthracene-9,10-dione with MolForge

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Related Compounds

(1R,2R,3S,4R)-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione;(1R,2R)-1,2,5-trihydroxy-7-methoxy-2-methyl-1H-anthracene-9,10-dione
CID 158690560
(1S,2R,3S,4S)-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
CID 57380811
[(1S,2R,3S,4R)-1,3,4,8-tetrahydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-2-yl] acetate
CID 57380591
2,8-dihydroxy-6-methoxy-3-methyl-1,5-bis(4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl)anthracene-9,10-dione
CID 163092011
(1S)-9-hydroxy-1,7-dimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione
CID 139038584
(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
3,4,8-trihydroxy-6-methoxynaphthalene-1,2-dione
CID 137321737
8-hydroxy-6-methoxybenzo[f][2]benzofuran-4,9-dione
CID 70686001
1-hydroxy-6-methoxy-3,8-dimethylanthracene-9,10-dione
CID 59981445
4,5-dihydroxy-7-methoxy-9,10-dioxoanthracene-2-carbaldehyde
CID 15559229
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-1,3,4,8-tetrahydroxy-6-methoxy-2,3-dimethyl-2,4-dihydro-1H-anthracene-9,10-dione;(1R,2R)-1,2,5-trihydroxy-7-methoxy-2-methyl-1H-anthracene-9,10-dione?
The IUPAC name of (1S,2R,3R,4R)-1,3,4,8-tetrahydroxy-6-methoxy-2,3-dimethyl-2,4-dihydro-1H-anthracene-9,10-dione;(1R,2R)-1,2,5-trihydroxy-7-methoxy-2-methyl-1H-anthracene-9,10-dione (CID 157130895) is (1S,2R,3R,4R)-1,3,4,8-tetrahydroxy-6-methoxy-2,3-dimethyl-2,4-dihydro-1H-anthracene-9,10-dione;(1R,2R)-1,2,5-trihydroxy-7-methoxy-2-methyl-1H-anthracene-9,10-dione.
What is the SMILES notation for (1S,2R,3R,4R)-1,3,4,8-tetrahydroxy-6-methoxy-2,3-dimethyl-2,4-dihydro-1H-anthracene-9,10-dione;(1R,2R)-1,2,5-trihydroxy-7-methoxy-2-methyl-1H-anthracene-9,10-dione?
The canonical SMILES for (1S,2R,3R,4R)-1,3,4,8-tetrahydroxy-6-methoxy-2,3-dimethyl-2,4-dihydro-1H-anthracene-9,10-dione;(1R,2R)-1,2,5-trihydroxy-7-methoxy-2-methyl-1H-anthracene-9,10-dione is COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@@H](O)[C@@H](C)[C@@](C)(O)[C@@H]1O.COc1cc(O)c2c(c1)C(=O)C1=C(C=C[C@@](C)(O)[C@@H]1O)C2=O.
What is the InChIKey of (1S,2R,3R,4R)-1,3,4,8-tetrahydroxy-6-methoxy-2,3-dimethyl-2,4-dihydro-1H-anthracene-9,10-dione;(1R,2R)-1,2,5-trihydroxy-7-methoxy-2-methyl-1H-anthracene-9,10-dione?
The InChIKey is AJBHCKDWSCAOOC-BFNMHRFHSA-N. The full InChI is InChI=1S/C17H18O7.C16H14O6/c1-6-13(19)11-12(16(22)17(6,2)23)14(20)8-4-7(24-3)5-9(18)10(8)15(11)21;1-16(21)4-3-8-12(15(16)20)14(19)9-5-7(22-2)6-10(17)11(9)13(8)18/h4-6,13,16,18-19,22-23H,1-3H3;3-6,15,17,20-21H,1-2H3/t6-,13+,16-,17-;15-,16-/m11/s1.
What are the key properties of (1S,2R,3R,4R)-1,3,4,8-tetrahydroxy-6-methoxy-2,3-dimethyl-2,4-dihydro-1H-anthracene-9,10-dione;(1R,2R)-1,2,5-trihydroxy-7-methoxy-2-methyl-1H-anthracene-9,10-dione?
(1S,2R,3R,4R)-1,3,4,8-tetrahydroxy-6-methoxy-2,3-dimethyl-2,4-dihydro-1H-anthracene-9,10-dione;(1R,2R)-1,2,5-trihydroxy-7-methoxy-2-methyl-1H-anthracene-9,10-dione has a molecular weight of 636.61 g/mol, XLogP of 0.96, 2 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-1,3,4,8-tetrahydroxy-6-methoxy-2,3-dimethyl-2,4-dihydro-1H-anthracene-9,10-dione;(1R,2R)-1,2,5-trihydroxy-7-methoxy-2-methyl-1H-anthracene-9,10-dione is sourced from PubChem (CID 157130895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).