7-hydroxy-3-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione

C21H20O9 — CID 163188292

IUPAC7-hydroxy-3-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
SMILESCc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1ccc(O)cc1C2=O
InChIInChI=1S/C21H20O9/c1-8-4-12-15(17(25)11-6-9(23)2-3-10(11)16(12)24)13(5-8)29-21-20(28)19(27)18(26)14(7-22)30-21/h2-6,14,18-23,26-28H,7H2,1H3/t14-,18-,19+,20-,21-/m1/s1
InChIKeyMVVTZOPGAUVSGV-LNCSSOGTSA-N
MW416.38 g/mol
LogP-0.35
Rot. Bonds3

About 7-hydroxy-3-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione

7-hydroxy-3-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione (PubChem CID 163188292) has the molecular formula C21H20O9 and a molecular weight of 416.38 g/mol. Its IUPAC name is 7-hydroxy-3-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione.

Molecular Properties

Compound Name7-hydroxy-3-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
PubChem CID163188292
Molecular FormulaC21H20O9
Molecular Weight416.38 g/mol
Exact Mass416.11
IUPAC Name7-hydroxy-3-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
SMILESCc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1ccc(O)cc1C2=O
InChIInChI=1S/C21H20O9/c1-8-4-12-15(17(25)11-6-9(23)2-3-10(11)16(12)24)13(5-8)29-21-20(28)19(27)18(26)14(7-22)30-21/h2-6,14,18-23,26-28H,7H2,1H3/t14-,18-,19+,20-,21-/m1/s1
InChIKeyMVVTZOPGAUVSGV-LNCSSOGTSA-N
XLogP-0.35
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 5-0.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1,6-dihydroxy-2-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 154831601
1,3-dihydroxy-6-methyl-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 13084800
1,6-dihydroxy-3-methyl-8-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 163057707
8-hydroxy-3-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
CID 163006337
1-hydroxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 162983361
[(2R,3R,4R,5R,6R)-6-(4,7-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 163088475
[5-hydroxy-7-methyl-9,10-dioxo-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl] hydrogen sulfate
CID 162944610
1-hydroxy-2,5-dimethoxy-7-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
CID 10699302
1-hydroxy-2-methoxy-7-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
CID 102147894
1-hydroxy-7-(hydroxymethyl)-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 162836595
1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 3262722
6-(hydroxymethyl)-1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 44595037

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione?
The IUPAC name of 7-hydroxy-3-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione (CID 163188292) is 7-hydroxy-3-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione.
What is the SMILES notation for 7-hydroxy-3-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione?
The canonical SMILES for 7-hydroxy-3-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione is Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1ccc(O)cc1C2=O.
What is the InChIKey of 7-hydroxy-3-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione?
The InChIKey is MVVTZOPGAUVSGV-LNCSSOGTSA-N. The full InChI is InChI=1S/C21H20O9/c1-8-4-12-15(17(25)11-6-9(23)2-3-10(11)16(12)24)13(5-8)29-21-20(28)19(27)18(26)14(7-22)30-21/h2-6,14,18-23,26-28H,7H2,1H3/t14-,18-,19+,20-,21-/m1/s1.
What are the key properties of 7-hydroxy-3-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione?
7-hydroxy-3-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione has a molecular weight of 416.38 g/mol, XLogP of -0.35, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione is sourced from PubChem (CID 163188292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).