[(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

C27H28O12 — CID 66968803

About [(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

[(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 (PubChem CID 66968803) has the molecular formula C27H28O12 and a molecular weight of 544.51 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 66968803
• Molecular Formula: C27H28O12
• Molecular Weight: 544.51 g/mol
• Exact Mass: 544.16
• IUPAC Name: [(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
• SMILES: CCC[C@@H]1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(C)=O)[C@H](O)[C@H]1OC(C)=O
• InChI: InChI=1S/C27H28O12/c1-4-5-18-24(35-12(2)28)22(34)26(36-13(3)29)27(38-18)39-25-21(33)20-17(32)10-16(31)11-19(20)37-23(25)14-6-8-15(30)9-7-14/h6-11,18,22,24,26-27,30-32,34H,4-5H2,1-3H3/t18-,22+,24-,26+,27?/m0/s1
• InChIKey: KJNVQQRKZXSWGI-JOJUCSNRSA-N
• XLogP: 2.70
• TPSA: 182.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.51
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CCC[C@@H]1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(C)=O)[C@H](O)[C@H]1OC(C)=O.

What is the InChIKey of [(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?

The InChIKey is KJNVQQRKZXSWGI-JOJUCSNRSA-N. The full InChI is InChI=1S/C27H28O12/c1-4-5-18-24(35-12(2)28)22(34)26(36-13(3)29)27(38-18)39-25-21(33)20-17(32)10-16(31)11-19(20)37-23(25)14-6-8-15(30)9-7-14/h6-11,18,22,24,26-27,30-32,34H,4-5H2,1-3H3/t18-,22+,24-,26+,27?/m0/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 544.51 g/mol, XLogP of 2.70, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 66968803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).