6-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-1,2,5,7,9,10-hexol

C21H22O12 — CID 46889394

IUPAC6-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-1,2,5,7,9,10-hexol
SMILESCOc1c(O)cc2c(O)c3c(O)c(O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3c(O)c2c1O
InChIInChI=1S/C21H22O12/c1-5-12(23)18(29)19(30)21(32-5)33-9-4-7-10(16(27)15(9)26)13(24)6-3-8(22)20(31-2)17(28)11(6)14(7)25/h3-5,12,18-19,21-30H,1-2H3/t5-,12-,18+,19+,21-/m0/s1
InChIKeyQLOFOYWGICCJNV-CQVRPWGASA-N
MW466.40 g/mol
LogP0.44
Rot. Bonds3

About 6-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-1,2,5,7,9,10-hexol

6-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-1,2,5,7,9,10-hexol (PubChem CID 46889394) has the molecular formula C21H22O12 and a molecular weight of 466.40 g/mol. Its IUPAC name is 6-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-1,2,5,7,9,10-hexol.

Molecular Properties

Compound Name6-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-1,2,5,7,9,10-hexol
PubChem CID46889394
Molecular FormulaC21H22O12
Molecular Weight466.40 g/mol
Exact Mass466.11
IUPAC Name6-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-1,2,5,7,9,10-hexol
SMILESCOc1c(O)cc2c(O)c3c(O)c(O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3c(O)c2c1O
InChIInChI=1S/C21H22O12/c1-5-12(23)18(29)19(30)21(32-5)33-9-4-7-10(16(27)15(9)26)13(24)6-3-8(22)20(31-2)17(28)11(6)14(7)25/h3-5,12,18-19,21-30H,1-2H3/t5-,12-,18+,19+,21-/m0/s1
InChIKeyQLOFOYWGICCJNV-CQVRPWGASA-N
XLogP0.44
TPSA209.76 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500466.40
LogP ≤ 50.44
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

6,7,14-trihydroxy-13-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
CID 102005621
6,14-dihydroxy-7-methoxy-13-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
CID 22524197
6,14-dihydroxy-7-methoxy-13-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
CID 162932927
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
2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 23304594
14-hydroxy-6,7-dimethoxy-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
CID 102158565
2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8-methoxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162932023
6-hydroxy-7,14-dimethoxy-13-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
CID 91048466
5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 11968946
2-[3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-3-methoxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162888167
2-[3-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]acetonitrile
CID 20759831

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-1,2,5,7,9,10-hexol?
The IUPAC name of 6-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-1,2,5,7,9,10-hexol (CID 46889394) is 6-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-1,2,5,7,9,10-hexol.
What is the SMILES notation for 6-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-1,2,5,7,9,10-hexol?
The canonical SMILES for 6-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-1,2,5,7,9,10-hexol is COc1c(O)cc2c(O)c3c(O)c(O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3c(O)c2c1O.
What is the InChIKey of 6-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-1,2,5,7,9,10-hexol?
The InChIKey is QLOFOYWGICCJNV-CQVRPWGASA-N. The full InChI is InChI=1S/C21H22O12/c1-5-12(23)18(29)19(30)21(32-5)33-9-4-7-10(16(27)15(9)26)13(24)6-3-8(22)20(31-2)17(28)11(6)14(7)25/h3-5,12,18-19,21-30H,1-2H3/t5-,12-,18+,19+,21-/m0/s1.
What are the key properties of 6-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-1,2,5,7,9,10-hexol?
6-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-1,2,5,7,9,10-hexol has a molecular weight of 466.40 g/mol, XLogP of 0.44, 3 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-1,2,5,7,9,10-hexol is sourced from PubChem (CID 46889394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).