[(2S,3S,4R,6R)-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate

C24H24O9 — CID 53390824

IUPAC[(2S,3S,4R,6R)-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](C)O[C@@H](OCc2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)C[C@@]1(C)O
InChIInChI=1S/C24H24O9/c1-11-23(33-12(2)25)24(3,30)9-17(32-11)31-10-13-8-16(26)18-19(20(13)27)22(29)15-7-5-4-6-14(15)21(18)28/h4-8,11,17,23,26-27,30H,9-10H2,1-3H3/t11-,17+,23-,24+/m0/s1
InChIKeyJHAZQZUTQDFWJK-RIAVMEDMSA-N
MW456.45 g/mol
LogP2.21
Rot. Bonds4

About [(2S,3S,4R,6R)-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate

[(2S,3S,4R,6R)-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate (PubChem CID 53390824) has the molecular formula C24H24O9 and a molecular weight of 456.45 g/mol. Its IUPAC name is [(2S,3S,4R,6R)-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,6R)-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate
PubChem CID53390824
Molecular FormulaC24H24O9
Molecular Weight456.45 g/mol
Exact Mass456.14
IUPAC Name[(2S,3S,4R,6R)-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](C)O[C@@H](OCc2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)C[C@@]1(C)O
InChIInChI=1S/C24H24O9/c1-11-23(33-12(2)25)24(3,30)9-17(32-11)31-10-13-8-16(26)18-19(20(13)27)22(29)15-7-5-4-6-14(15)21(18)28/h4-8,11,17,23,26-27,30H,9-10H2,1-3H3/t11-,17+,23-,24+/m0/s1
InChIKeyJHAZQZUTQDFWJK-RIAVMEDMSA-N
XLogP2.21
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 52.21
H-Bond Donors ≤ 53
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

[(2S,3S,4R,6R)-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
CID 53390825
[(2S,3R,4R,6R)-4-amino-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-2-methyloxan-3-yl] acetate
CID 53391086
2-[[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4-dihydroxyanthracene-9,10-dione
CID 53390994
1,4-dihydroxy-2-[[(2S,4S,5R,6S)-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxymethyl]anthracene-9,10-dione
CID 53390995
2-[[(2S,4R,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-1-hydroxyanthracene-9,10-dione
CID 71458122
(7R)-9-acetyl-6,9,11-trihydroxy-7-(4-hydroxy-6-methyl-5-phenylmethoxyoxan-2-yl)oxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 59913092
[(2S,3S,4R)-4-hydroxy-6-methoxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
CID 117066528
2-[(2R)-2-ethyl-2-hydroxy-3-oxobutyl]-1,4-dihydroxyanthracene-9,10-dione
CID 155468795
[6-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate
CID 58767002
7-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(3-hydroxy-2-oxopropoxy)-8,10-dihydro-7H-tetracene-5,12-dione
CID 67853878
(7S,9S)-9-acetyl-7-[4-amino-5-[(4-fluorophenyl)methoxy]-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 24786187
[(E)-1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)butylideneamino] acetate
CID 135528716

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,6R)-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,6R)-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate (CID 53390824) is [(2S,3S,4R,6R)-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,6R)-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,6R)-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate is CC(=O)O[C@H]1[C@H](C)O[C@@H](OCc2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)C[C@@]1(C)O.
What is the InChIKey of [(2S,3S,4R,6R)-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate?
The InChIKey is JHAZQZUTQDFWJK-RIAVMEDMSA-N. The full InChI is InChI=1S/C24H24O9/c1-11-23(33-12(2)25)24(3,30)9-17(32-11)31-10-13-8-16(26)18-19(20(13)27)22(29)15-7-5-4-6-14(15)21(18)28/h4-8,11,17,23,26-27,30H,9-10H2,1-3H3/t11-,17+,23-,24+/m0/s1.
What are the key properties of [(2S,3S,4R,6R)-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate?
[(2S,3S,4R,6R)-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate has a molecular weight of 456.45 g/mol, XLogP of 2.21, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,6R)-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 53390824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).