[(2S,3S,4S,5R,6S)-4-acetyloxy-6-[(4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-2-yl)oxy]-5-hydroxy-2-methyloxan-3-yl] acetate

C25H26O10 — CID 101133203

IUPAC[(2S,3S,4S,5R,6S)-4-acetyloxy-6-[(4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-2-yl)oxy]-5-hydroxy-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](O)[C@H](Oc2cc(O)c3c(c2)Cc2cc(C)cc(O)c2C3=O)O[C@H]1C
InChIInChI=1S/C25H26O10/c1-10-5-14-7-15-8-16(9-18(29)20(15)21(30)19(14)17(28)6-10)35-25-22(31)24(34-13(4)27)23(11(2)32-25)33-12(3)26/h5-6,8-9,11,22-25,28-29,31H,7H2,1-4H3/t11-,22+,23-,24-,25-/m0/s1
InChIKeyTUOJHUBTZNTKCM-VIMGBKRZSA-N
MW486.47 g/mol
LogP1.89
Rot. Bonds4

About [(2S,3S,4S,5R,6S)-4-acetyloxy-6-[(4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-2-yl)oxy]-5-hydroxy-2-methyloxan-3-yl] acetate

[(2S,3S,4S,5R,6S)-4-acetyloxy-6-[(4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-2-yl)oxy]-5-hydroxy-2-methyloxan-3-yl] acetate (PubChem CID 101133203) has the molecular formula C25H26O10 and a molecular weight of 486.47 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-4-acetyloxy-6-[(4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-2-yl)oxy]-5-hydroxy-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6S)-4-acetyloxy-6-[(4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-2-yl)oxy]-5-hydroxy-2-methyloxan-3-yl] acetate
PubChem CID101133203
Molecular FormulaC25H26O10
Molecular Weight486.47 g/mol
Exact Mass486.15
IUPAC Name[(2S,3S,4S,5R,6S)-4-acetyloxy-6-[(4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-2-yl)oxy]-5-hydroxy-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](O)[C@H](Oc2cc(O)c3c(c2)Cc2cc(C)cc(O)c2C3=O)O[C@H]1C
InChIInChI=1S/C25H26O10/c1-10-5-14-7-15-8-16(9-18(29)20(15)21(30)19(14)17(28)6-10)35-25-22(31)24(34-13(4)27)23(11(2)32-25)33-12(3)26/h5-6,8-9,11,22-25,28-29,31H,7H2,1-4H3/t11-,22+,23-,24-,25-/m0/s1
InChIKeyTUOJHUBTZNTKCM-VIMGBKRZSA-N
XLogP1.89
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.47
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(2S,3S,4S,5R,6S)-4-acetyloxy-6-[(4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-2-yl)oxy]-5-hydroxy-2-methyloxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6S)-4-acetyloxy-6-[(4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-2-yl)oxy]-5-hydroxy-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4S,5R,6S)-4-acetyloxy-6-[(4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-2-yl)oxy]-5-hydroxy-2-methyloxan-3-yl] acetate (CID 101133203) is [(2S,3S,4S,5R,6S)-4-acetyloxy-6-[(4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-2-yl)oxy]-5-hydroxy-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4S,5R,6S)-4-acetyloxy-6-[(4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-2-yl)oxy]-5-hydroxy-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4S,5R,6S)-4-acetyloxy-6-[(4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-2-yl)oxy]-5-hydroxy-2-methyloxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](O)[C@H](Oc2cc(O)c3c(c2)Cc2cc(C)cc(O)c2C3=O)O[C@H]1C.
What is the InChIKey of [(2S,3S,4S,5R,6S)-4-acetyloxy-6-[(4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-2-yl)oxy]-5-hydroxy-2-methyloxan-3-yl] acetate?
The InChIKey is TUOJHUBTZNTKCM-VIMGBKRZSA-N. The full InChI is InChI=1S/C25H26O10/c1-10-5-14-7-15-8-16(9-18(29)20(15)21(30)19(14)17(28)6-10)35-25-22(31)24(34-13(4)27)23(11(2)32-25)33-12(3)26/h5-6,8-9,11,22-25,28-29,31H,7H2,1-4H3/t11-,22+,23-,24-,25-/m0/s1.
What are the key properties of [(2S,3S,4S,5R,6S)-4-acetyloxy-6-[(4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-2-yl)oxy]-5-hydroxy-2-methyloxan-3-yl] acetate?
[(2S,3S,4S,5R,6S)-4-acetyloxy-6-[(4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-2-yl)oxy]-5-hydroxy-2-methyloxan-3-yl] acetate has a molecular weight of 486.47 g/mol, XLogP of 1.89, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6S)-4-acetyloxy-6-[(4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-2-yl)oxy]-5-hydroxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 101133203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).