[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[(9R)-1,4,5-trihydroxy-7-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]oxan-2-yl]methyl acetate

C25H26O12 — CID 46844574

IUPAC[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[(9R)-1,4,5-trihydroxy-7-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]([C@@H]2c3cc(CO)cc(O)c3C(=O)c3c(O)ccc(O)c32)C(OC(C)=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H26O12/c1-9(27)35-8-16-21(32)23(34)25(36-10(2)28)24(37-16)18-12-5-11(7-26)6-15(31)17(12)22(33)20-14(30)4-3-13(29)19(18)20/h3-6,16,18,21,23-26,29-32,34H,7-8H2,1-2H3/t16-,18-,21-,23+,24+,25?/m1/s1
InChIKeyLCGFTZURIZOVSV-FHTIUITESA-N
MW518.47 g/mol
LogP-0.04
Rot. Bonds5

About [(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[(9R)-1,4,5-trihydroxy-7-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[(9R)-1,4,5-trihydroxy-7-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]oxan-2-yl]methyl acetate (PubChem CID 46844574) has the molecular formula C25H26O12 and a molecular weight of 518.47 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[(9R)-1,4,5-trihydroxy-7-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[(9R)-1,4,5-trihydroxy-7-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]oxan-2-yl]methyl acetate
PubChem CID46844574
Molecular FormulaC25H26O12
Molecular Weight518.47 g/mol
Exact Mass518.14
IUPAC Name[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[(9R)-1,4,5-trihydroxy-7-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]([C@@H]2c3cc(CO)cc(O)c3C(=O)c3c(O)ccc(O)c32)C(OC(C)=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H26O12/c1-9(27)35-8-16-21(32)23(34)25(36-10(2)28)24(37-16)18-12-5-11(7-26)6-15(31)17(12)22(33)20-14(30)4-3-13(29)19(18)20/h3-6,16,18,21,23-26,29-32,34H,7-8H2,1-2H3/t16-,18-,21-,23+,24+,25?/m1/s1
InChIKeyLCGFTZURIZOVSV-FHTIUITESA-N
XLogP-0.04
TPSA200.28 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500518.47
LogP ≤ 5-0.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[(9R)-1,4,5-trihydroxy-7-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-[(9R)-1,4,5-trihydroxy-7-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]oxan-2-yl]methyl acetate
CID 163038122
(10R)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
CID 98142357
[3,4,5-trihydroxy-6-[4,5,9-trihydroxy-2-(hydroxymethyl)-10-oxoanthracen-9-yl]oxan-2-yl]methyl acetate
CID 85218597
1-hydroxy-3-(hydroxymethyl)-8-methoxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
CID 162818534
anthracene-9,10-dione;(10R)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
CID 69244258
[3,4,5-triacetyloxy-6-(5,8-dihydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate
CID 162998731
(10R)-1,8-dihydroxy-10-[(2R,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[[(2R,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-10H-anthracen-9-one
CID 59601803
(2S)-2-[[1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-ylidene]amino]propanoic acid
CID 135873241
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl acetate
CID 11988996
[(6R)-4,5-diacetyloxy-3,6-dihydroxyoxan-2-yl]methyl acetate
CID 155096088
(9R)-4-hydroxy-9-[(9S)-4-hydroxy-2-(hydroxymethyl)-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid
CID 46173830
[5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-3,4-dihydroxyoxan-2-yl]methyl acetate
CID 14681456

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[(9R)-1,4,5-trihydroxy-7-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[(9R)-1,4,5-trihydroxy-7-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]oxan-2-yl]methyl acetate (CID 46844574) is [(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[(9R)-1,4,5-trihydroxy-7-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[(9R)-1,4,5-trihydroxy-7-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[(9R)-1,4,5-trihydroxy-7-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H]([C@@H]2c3cc(CO)cc(O)c3C(=O)c3c(O)ccc(O)c32)C(OC(C)=O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[(9R)-1,4,5-trihydroxy-7-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]oxan-2-yl]methyl acetate?
The InChIKey is LCGFTZURIZOVSV-FHTIUITESA-N. The full InChI is InChI=1S/C25H26O12/c1-9(27)35-8-16-21(32)23(34)25(36-10(2)28)24(37-16)18-12-5-11(7-26)6-15(31)17(12)22(33)20-14(30)4-3-13(29)19(18)20/h3-6,16,18,21,23-26,29-32,34H,7-8H2,1-2H3/t16-,18-,21-,23+,24+,25?/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[(9R)-1,4,5-trihydroxy-7-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[(9R)-1,4,5-trihydroxy-7-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]oxan-2-yl]methyl acetate has a molecular weight of 518.47 g/mol, XLogP of -0.04, 5 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[(9R)-1,4,5-trihydroxy-7-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 46844574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).