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

C21H20O10 — CID 154831601

IUPAC1,6-dihydroxy-2-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
SMILESCc1c(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2c(c1O)C(=O)c1ccc(O)cc1C2=O
InChIInChI=1S/C21H20O10/c1-7-12(30-21-20(29)19(28)18(27)13(6-22)31-21)5-11-14(15(7)24)17(26)9-3-2-8(23)4-10(9)16(11)25/h2-5,13,18-24,27-29H,6H2,1H3/t13-,18-,19+,20-,21-/m0/s1
InChIKeyVAYOQBYWKYSEQY-POHIITOTSA-N
MW432.38 g/mol
LogP-0.64
Rot. Bonds3

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

1,6-dihydroxy-2-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione (PubChem CID 154831601) has the molecular formula C21H20O10 and a molecular weight of 432.38 g/mol. Its IUPAC name is 1,6-dihydroxy-2-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione.

Molecular Properties

Compound Name1,6-dihydroxy-2-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
PubChem CID154831601
Molecular FormulaC21H20O10
Molecular Weight432.38 g/mol
Exact Mass432.11
IUPAC Name1,6-dihydroxy-2-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
SMILESCc1c(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2c(c1O)C(=O)c1ccc(O)cc1C2=O
InChIInChI=1S/C21H20O10/c1-7-12(30-21-20(29)19(28)18(27)13(6-22)31-21)5-11-14(15(7)24)17(26)9-3-2-8(23)4-10(9)16(11)25/h2-5,13,18-24,27-29H,6H2,1H3/t13-,18-,19+,20-,21-/m0/s1
InChIKeyVAYOQBYWKYSEQY-POHIITOTSA-N
XLogP-0.64
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.38
LogP ≤ 5-0.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(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
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
3-[6-(ethoxymethyl)-4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,6-dihydroxy-2-methylanthracene-9,10-dione
CID 156561622
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
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
6-(hydroxymethyl)-1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 44595037
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
1,8-dihydroxy-3-methyl-2-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 59121626
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
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
(2S,3R,4S,5S,6R)-2-(2,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10755761

Frequently Asked Questions

What is the IUPAC name of 1,6-dihydroxy-2-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione?
The IUPAC name of 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) is 1,6-dihydroxy-2-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione.
What is the SMILES notation for 1,6-dihydroxy-2-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione?
The canonical SMILES for 1,6-dihydroxy-2-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione is Cc1c(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2c(c1O)C(=O)c1ccc(O)cc1C2=O.
What is the InChIKey of 1,6-dihydroxy-2-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione?
The InChIKey is VAYOQBYWKYSEQY-POHIITOTSA-N. The full InChI is InChI=1S/C21H20O10/c1-7-12(30-21-20(29)19(28)18(27)13(6-22)31-21)5-11-14(15(7)24)17(26)9-3-2-8(23)4-10(9)16(11)25/h2-5,13,18-24,27-29H,6H2,1H3/t13-,18-,19+,20-,21-/m0/s1.
What are the key properties of 1,6-dihydroxy-2-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione?
1,6-dihydroxy-2-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione has a molecular weight of 432.38 g/mol, XLogP of -0.64, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dihydroxy-2-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione is sourced from PubChem (CID 154831601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).