[(2S,3R,4R,5S,6S)-3-acetyloxy-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5,6-dimethyloxan-4-yl] acetate

C26H26O11 — CID 89313034

IUPAC[(2S,3R,4R,5S,6S)-3-acetyloxy-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5,6-dimethyloxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](C)[C@H](C)O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H]1OC(C)=O
InChIInChI=1S/C26H26O11/c1-11-12(2)33-26(25(35-14(4)28)22(11)34-13(3)27)37-24-21(32)20-18(31)9-17(30)10-19(20)36-23(24)15-5-7-16(29)8-6-15/h5-12,22,25-26,29-31H,1-4H3/t11-,12-,22+,25+,26-/m0/s1
InChIKeyJYZKWUOZAZAHSQ-OQGFIFQNSA-N
MW514.48 g/mol
LogP3.20
Rot. Bonds5

About [(2S,3R,4R,5S,6S)-3-acetyloxy-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5,6-dimethyloxan-4-yl] acetate

[(2S,3R,4R,5S,6S)-3-acetyloxy-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5,6-dimethyloxan-4-yl] acetate (PubChem CID 89313034) has the molecular formula C26H26O11 and a molecular weight of 514.48 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-3-acetyloxy-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5,6-dimethyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6S)-3-acetyloxy-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5,6-dimethyloxan-4-yl] acetate
PubChem CID89313034
Molecular FormulaC26H26O11
Molecular Weight514.48 g/mol
Exact Mass514.15
IUPAC Name[(2S,3R,4R,5S,6S)-3-acetyloxy-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5,6-dimethyloxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](C)[C@H](C)O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H]1OC(C)=O
InChIInChI=1S/C26H26O11/c1-11-12(2)33-26(25(35-14(4)28)22(11)34-13(3)27)37-24-21(32)20-18(31)9-17(30)10-19(20)36-23(24)15-5-7-16(29)8-6-15/h5-12,22,25-26,29-31H,1-4H3/t11-,12-,22+,25+,26-/m0/s1
InChIKeyJYZKWUOZAZAHSQ-OQGFIFQNSA-N
XLogP3.20
TPSA161.96 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.48
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [(2S,3R,4R,5S,6S)-3-acetyloxy-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5,6-dimethyloxan-4-yl] acetate with MolForge

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Related Compounds

[(3S,6S)-4-acetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
CID 134842678
[(2S,5R)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
CID 166148892
[4,5-diacetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-2-propyloxan-3-yl] acetate
CID 75600222
[(2S,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 11503547
[(2S,3R,4R,5R,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate
CID 71663775
[(2S,3R,4R,5R)-5-acetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-2-propyloxan-3-yl] acetate
CID 66968803
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 89405710
[(2S,3R,4R,5S,6R)-5-acetyloxy-4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate
CID 162932094
[(2S,3R,4R,5S,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-6-methyloxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 163186508
[(2S,3R,4R,5S,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyloxan-4-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
CID 44613032
[4-acetyloxy-5-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate
CID 73091833
[6-[3,5-diacetyloxy-2-[[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
CID 163002994

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-3-acetyloxy-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5,6-dimethyloxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4R,5S,6S)-3-acetyloxy-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5,6-dimethyloxan-4-yl] acetate (CID 89313034) is [(2S,3R,4R,5S,6S)-3-acetyloxy-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5,6-dimethyloxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5S,6S)-3-acetyloxy-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5,6-dimethyloxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5S,6S)-3-acetyloxy-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5,6-dimethyloxan-4-yl] acetate is CC(=O)O[C@@H]1[C@@H](C)[C@H](C)O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4R,5S,6S)-3-acetyloxy-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5,6-dimethyloxan-4-yl] acetate?
The InChIKey is JYZKWUOZAZAHSQ-OQGFIFQNSA-N. The full InChI is InChI=1S/C26H26O11/c1-11-12(2)33-26(25(35-14(4)28)22(11)34-13(3)27)37-24-21(32)20-18(31)9-17(30)10-19(20)36-23(24)15-5-7-16(29)8-6-15/h5-12,22,25-26,29-31H,1-4H3/t11-,12-,22+,25+,26-/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6S)-3-acetyloxy-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5,6-dimethyloxan-4-yl] acetate?
[(2S,3R,4R,5S,6S)-3-acetyloxy-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5,6-dimethyloxan-4-yl] acetate has a molecular weight of 514.48 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6S)-3-acetyloxy-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5,6-dimethyloxan-4-yl] acetate is sourced from PubChem (CID 89313034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).