3-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-1-methylanthracene-9,10-dione

C21H20O7 — CID 10738783

IUPAC3-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-1-methylanthracene-9,10-dione
SMILESCc1cc(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)cc2c1C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C21H20O7/c1-9-6-11(28-16-8-15(23)19(24)10(2)27-16)7-13-17(9)21(26)18-12(20(13)25)4-3-5-14(18)22/h3-7,10,15-16,19,22-24H,8H2,1-2H3/t10-,15-,16+,19-/m1/s1
InChIKeyUMOJVSPPJLAURW-WEYDICRYSA-N
MW384.38 g/mol
LogP1.71
Rot. Bonds2

About 3-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-1-methylanthracene-9,10-dione

3-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-1-methylanthracene-9,10-dione (PubChem CID 10738783) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is 3-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-1-methylanthracene-9,10-dione.

Molecular Properties

Compound Name3-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-1-methylanthracene-9,10-dione
PubChem CID10738783
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Name3-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-1-methylanthracene-9,10-dione
SMILESCc1cc(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)cc2c1C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C21H20O7/c1-9-6-11(28-16-8-15(23)19(24)10(2)27-16)7-13-17(9)21(26)18-12(20(13)25)4-3-5-14(18)22/h3-7,10,15-16,19,22-24H,8H2,1-2H3/t10-,15-,16+,19-/m1/s1
InChIKeyUMOJVSPPJLAURW-WEYDICRYSA-N
XLogP1.71
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2R,4S,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione
CID 53339886
3-butoxy-8-hydroxy-1-methylanthracene-9,10-dione
CID 167231252
1,8-dihydroxy-3-methyl-6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione
CID 162938393
methyl (1R,2R,4S)-4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
CID 2754651
3-[[(2S,4S,5R)-4-amino-5,6-dimethyloxan-2-yl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione
CID 71263787
2-[(1S,2R,4S)-2,3-dihydroxy-5-(hydroxymethyl)-4-methylcyclohexyl]oxy-1,8-dihydroxy-3-methylanthracene-9,10-dione
CID 90803722
7-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 163114149
8-hydroxy-1,3-dimethoxyanthracene-9,10-dione
CID 158328422
1,8-dihydroxy-3-methyl-2-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 59121626
1-hydroxy-6-methoxy-3,8-dimethylanthracene-9,10-dione
CID 59981445
1,8-dihydroxy-2-methyl-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
CID 162905211
8-hydroxy-1-[(2S,4R,5R,6R)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3-methylbenzo[b]phenanthridine-7,12-dione
CID 162888325

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-1-methylanthracene-9,10-dione?
The IUPAC name of 3-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-1-methylanthracene-9,10-dione (CID 10738783) is 3-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-1-methylanthracene-9,10-dione.
What is the SMILES notation for 3-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-1-methylanthracene-9,10-dione?
The canonical SMILES for 3-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-1-methylanthracene-9,10-dione is Cc1cc(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)cc2c1C(=O)c1c(O)cccc1C2=O.
What is the InChIKey of 3-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-1-methylanthracene-9,10-dione?
The InChIKey is UMOJVSPPJLAURW-WEYDICRYSA-N. The full InChI is InChI=1S/C21H20O7/c1-9-6-11(28-16-8-15(23)19(24)10(2)27-16)7-13-17(9)21(26)18-12(20(13)25)4-3-5-14(18)22/h3-7,10,15-16,19,22-24H,8H2,1-2H3/t10-,15-,16+,19-/m1/s1.
What are the key properties of 3-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-1-methylanthracene-9,10-dione?
3-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-1-methylanthracene-9,10-dione has a molecular weight of 384.38 g/mol, XLogP of 1.71, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-1-methylanthracene-9,10-dione is sourced from PubChem (CID 10738783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).