1,5-dihydroxy-8-methoxy-2-methyl-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione

C22H22O10 — CID 162938382

IUPAC1,5-dihydroxy-8-methoxy-2-methyl-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione
SMILESCOc1ccc(O)c2c1C(=O)c1c(cc(O[C@H]3O[C@@H](C)[C@H](O)[C@H](O)[C@@H]3O)c(C)c1O)C2=O
InChIInChI=1S/C22H22O10/c1-7-12(32-22-21(29)20(28)17(25)8(2)31-22)6-9-13(16(7)24)19(27)15-11(30-3)5-4-10(23)14(15)18(9)26/h4-6,8,17,20-25,28-29H,1-3H3/t8-,17-,20-,21-,22+/m0/s1
InChIKeyMVQWQYZBXXKWHD-BNNLEZKSSA-N
MW446.41 g/mol
LogP0.40
Rot. Bonds3

About 1,5-dihydroxy-8-methoxy-2-methyl-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione

1,5-dihydroxy-8-methoxy-2-methyl-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione (PubChem CID 162938382) has the molecular formula C22H22O10 and a molecular weight of 446.41 g/mol. Its IUPAC name is 1,5-dihydroxy-8-methoxy-2-methyl-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione.

Molecular Properties

Compound Name1,5-dihydroxy-8-methoxy-2-methyl-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione
PubChem CID162938382
Molecular FormulaC22H22O10
Molecular Weight446.41 g/mol
Exact Mass446.12
IUPAC Name1,5-dihydroxy-8-methoxy-2-methyl-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione
SMILESCOc1ccc(O)c2c1C(=O)c1c(cc(O[C@H]3O[C@@H](C)[C@H](O)[C@H](O)[C@@H]3O)c(C)c1O)C2=O
InChIInChI=1S/C22H22O10/c1-7-12(32-22-21(29)20(28)17(25)8(2)31-22)6-9-13(16(7)24)19(27)15-11(30-3)5-4-10(23)14(15)18(9)26/h4-6,8,17,20-25,28-29H,1-3H3/t8-,17-,20-,21-,22+/m0/s1
InChIKeyMVQWQYZBXXKWHD-BNNLEZKSSA-N
XLogP0.40
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 50.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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
1-hydroxy-6,7,8-trimethoxy-2-methyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
CID 162926415
1-hydroxy-6,8-dimethoxy-2-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
CID 162907858
2-(3-hydroxy-2,4,5-trimethylphenoxy)-6-methyloxane-3,4,5-triol
CID 162904942
2-(4-hydroxy-2-methoxyphenoxy)-6-methyloxane-3,4,5-triol
CID 73236373
[1-(3,4-dihydronaphthalen-2-yl)-5-hydroxy-6-methyl-9,10-dioxo-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate
CID 162913258
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
1,4-dihydroxy-5,8-dimethoxyanthracene-9,10-dione
CID 21437455
[5-hydroxy-1-[(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl]-4-(hydroxymethyl)-6-methyl-9,10-dioxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate
CID 162835627
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
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
1,2,3,6-tetramethoxy-7-methyl-8-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
CID 162997714

Frequently Asked Questions

What is the IUPAC name of 1,5-dihydroxy-8-methoxy-2-methyl-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione?
The IUPAC name of 1,5-dihydroxy-8-methoxy-2-methyl-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione (CID 162938382) is 1,5-dihydroxy-8-methoxy-2-methyl-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione.
What is the SMILES notation for 1,5-dihydroxy-8-methoxy-2-methyl-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione?
The canonical SMILES for 1,5-dihydroxy-8-methoxy-2-methyl-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione is COc1ccc(O)c2c1C(=O)c1c(cc(O[C@H]3O[C@@H](C)[C@H](O)[C@H](O)[C@@H]3O)c(C)c1O)C2=O.
What is the InChIKey of 1,5-dihydroxy-8-methoxy-2-methyl-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione?
The InChIKey is MVQWQYZBXXKWHD-BNNLEZKSSA-N. The full InChI is InChI=1S/C22H22O10/c1-7-12(32-22-21(29)20(28)17(25)8(2)31-22)6-9-13(16(7)24)19(27)15-11(30-3)5-4-10(23)14(15)18(9)26/h4-6,8,17,20-25,28-29H,1-3H3/t8-,17-,20-,21-,22+/m0/s1.
What are the key properties of 1,5-dihydroxy-8-methoxy-2-methyl-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione?
1,5-dihydroxy-8-methoxy-2-methyl-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione has a molecular weight of 446.41 g/mol, XLogP of 0.40, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dihydroxy-8-methoxy-2-methyl-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione is sourced from PubChem (CID 162938382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).