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

C25H26O9 — CID 53390825

IUPAC[(2S,3S,4R,6R)-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
SMILESCO[C@]1(C)C[C@H](OCc2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)O[C@@H](C)[C@@H]1OC(C)=O
InChIInChI=1S/C25H26O9/c1-12-24(34-13(2)26)25(3,31-4)10-18(33-12)32-11-14-9-17(27)19-20(21(14)28)23(30)16-8-6-5-7-15(16)22(19)29/h5-9,12,18,24,27-28H,10-11H2,1-4H3/t12-,18+,24-,25+/m0/s1
InChIKeyNXTVUFCAILZYTF-AUTOWVFJSA-N
MW470.47 g/mol
LogP2.86
Rot. Bonds5

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

[(2S,3S,4R,6R)-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate (PubChem CID 53390825) has the molecular formula C25H26O9 and a molecular weight of 470.47 g/mol. Its IUPAC name is [(2S,3S,4R,6R)-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-4-methoxy-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-methoxy-2,4-dimethyloxan-3-yl] acetate
PubChem CID53390825
Molecular FormulaC25H26O9
Molecular Weight470.47 g/mol
Exact Mass470.16
IUPAC Name[(2S,3S,4R,6R)-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
SMILESCO[C@]1(C)C[C@H](OCc2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)O[C@@H](C)[C@@H]1OC(C)=O
InChIInChI=1S/C25H26O9/c1-12-24(34-13(2)26)25(3,31-4)10-18(33-12)32-11-14-9-17(27)19-20(21(14)28)23(30)16-8-6-5-7-15(16)22(19)29/h5-9,12,18,24,27-28H,10-11H2,1-4H3/t12-,18+,24-,25+/m0/s1
InChIKeyNXTVUFCAILZYTF-AUTOWVFJSA-N
XLogP2.86
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.47
LogP ≤ 52.86
H-Bond Donors ≤ 52
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-hydroxy-2,4-dimethyloxan-3-yl] acetate
CID 53390824
[(2S,3R,4R,6R)-4-amino-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-2-methyloxan-3-yl] acetate
CID 53391086
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,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4-dihydroxyanthracene-9,10-dione
CID 53390994
2-[[(2S,4R,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-1-hydroxyanthracene-9,10-dione
CID 71458122
2-[(2R)-2-ethyl-2-hydroxy-3-oxobutyl]-1,4-dihydroxyanthracene-9,10-dione
CID 155468795
(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
[(E)-1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)butylideneamino] acetate
CID 135528716
3-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)propanenitrile
CID 134937232
3-[[(2S,4S,5R)-4-amino-5,6-dimethyloxan-2-yl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione
CID 71263787
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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,6R)-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-4-methoxy-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-methoxy-2,4-dimethyloxan-3-yl] acetate (CID 53390825) is [(2S,3S,4R,6R)-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-4-methoxy-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-methoxy-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-methoxy-2,4-dimethyloxan-3-yl] acetate is CO[C@]1(C)C[C@H](OCc2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)O[C@@H](C)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4R,6R)-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate?
The InChIKey is NXTVUFCAILZYTF-AUTOWVFJSA-N. The full InChI is InChI=1S/C25H26O9/c1-12-24(34-13(2)26)25(3,31-4)10-18(33-12)32-11-14-9-17(27)19-20(21(14)28)23(30)16-8-6-5-7-15(16)22(19)29/h5-9,12,18,24,27-28H,10-11H2,1-4H3/t12-,18+,24-,25+/m0/s1.
What are the key properties of [(2S,3S,4R,6R)-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate?
[(2S,3S,4R,6R)-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate has a molecular weight of 470.47 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 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-methoxy-2,4-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 53390825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).