2-[[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4-dihydroxyanthracene-9,10-dione

C21H20O9 — CID 53390994

IUPAC2-[[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4-dihydroxyanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(O)c(CO[C@@H]3C[C@@H](O)[C@H](O)[C@@H](CO)O3)cc(O)c21
InChIInChI=1S/C21H20O9/c22-7-14-21(28)13(24)6-15(30-14)29-8-9-5-12(23)16-17(18(9)25)20(27)11-4-2-1-3-10(11)19(16)26/h1-5,13-15,21-25,28H,6-8H2/t13-,14-,15+,21+/m1/s1
InChIKeyKIIVJJRLIAOSRO-MBIULKOWSA-N
MW416.38 g/mol
LogP0.22
Rot. Bonds4

About 2-[[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4-dihydroxyanthracene-9,10-dione

2-[[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4-dihydroxyanthracene-9,10-dione (PubChem CID 53390994) has the molecular formula C21H20O9 and a molecular weight of 416.38 g/mol. Its IUPAC name is 2-[[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4-dihydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name2-[[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4-dihydroxyanthracene-9,10-dione
PubChem CID53390994
Molecular FormulaC21H20O9
Molecular Weight416.38 g/mol
Exact Mass416.11
IUPAC Name2-[[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4-dihydroxyanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(O)c(CO[C@@H]3C[C@@H](O)[C@H](O)[C@@H](CO)O3)cc(O)c21
InChIInChI=1S/C21H20O9/c22-7-14-21(28)13(24)6-15(30-14)29-8-9-5-12(23)16-17(18(9)25)20(27)11-4-2-1-3-10(11)19(16)26/h1-5,13-15,21-25,28H,6-8H2/t13-,14-,15+,21+/m1/s1
InChIKeyKIIVJJRLIAOSRO-MBIULKOWSA-N
XLogP0.22
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 50.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1,4-dihydroxy-2-[[(2S,4S,5R,6S)-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxymethyl]anthracene-9,10-dione
CID 53390995
[(2S,3R,4R,6R)-4-amino-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-2-methyloxan-3-yl] acetate
CID 53391086
[(2S,3S,4R,6R)-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate
CID 53390824
[(2S,3S,4R,6R)-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
CID 53390825
2-[[(2S,4R,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-1-hydroxyanthracene-9,10-dione
CID 71458122
1-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 25133288
(2R,3S,4R,6R)-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4-diol
CID 153273415
(2R,3S)-2-(hydroxymethyl)-5-[(2-nitrophenyl)methoxy]oxolan-3-ol
CID 15224674
3-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propanenitrile
CID 134937232
3-benzyl-1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 163099317
9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-hydroxy-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione
CID 101022579
1,8-dihydroxy-3-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]anthracene-9,10-dione
CID 101405539

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4-dihydroxyanthracene-9,10-dione?
The IUPAC name of 2-[[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4-dihydroxyanthracene-9,10-dione (CID 53390994) is 2-[[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4-dihydroxyanthracene-9,10-dione.
What is the SMILES notation for 2-[[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4-dihydroxyanthracene-9,10-dione?
The canonical SMILES for 2-[[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4-dihydroxyanthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c(O)c(CO[C@@H]3C[C@@H](O)[C@H](O)[C@@H](CO)O3)cc(O)c21.
What is the InChIKey of 2-[[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4-dihydroxyanthracene-9,10-dione?
The InChIKey is KIIVJJRLIAOSRO-MBIULKOWSA-N. The full InChI is InChI=1S/C21H20O9/c22-7-14-21(28)13(24)6-15(30-14)29-8-9-5-12(23)16-17(18(9)25)20(27)11-4-2-1-3-10(11)19(16)26/h1-5,13-15,21-25,28H,6-8H2/t13-,14-,15+,21+/m1/s1.
What are the key properties of 2-[[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4-dihydroxyanthracene-9,10-dione?
2-[[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4-dihydroxyanthracene-9,10-dione has a molecular weight of 416.38 g/mol, XLogP of 0.22, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4-dihydroxyanthracene-9,10-dione is sourced from PubChem (CID 53390994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).