[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4-dihydroxyoxan-2-yl]methyl acetate

C25H28O12 — CID 171337357

About [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4-dihydroxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4-dihydroxyoxan-2-yl]methyl acetate (PubChem CID 171337357) has the molecular formula C25H28O12 and a molecular weight of 520.49 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4-dihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4-dihydroxyoxan-2-yl]methyl acetate
• PubChem CID: 171337357
• Molecular Formula: C25H28O12
• Molecular Weight: 520.49 g/mol
• Exact Mass: 520.16
• IUPAC Name: [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4-dihydroxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](OC(C)=O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C25H28O12/c1-12(26)34-11-20-22(32)23(33)24(35-13(2)27)25(37-20)36-19-10-16(29)9-18(31)21(19)17(30)8-5-14-3-6-15(28)7-4-14/h3-4,6-7,9-10,20,22-25,28-29,31-33H,5,8,11H2,1-2H3/t20-,22-,23+,24-,25-/m1/s1
• InChIKey: RNFUDMLDNQMVQG-PRDVQWLOSA-N
• XLogP: 0.94
• TPSA: 189.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.49
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4-dihydroxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4-dihydroxyoxan-2-yl]methyl acetate (CID 171337357) is [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4-dihydroxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4-dihydroxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4-dihydroxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](OC(C)=O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4-dihydroxyoxan-2-yl]methyl acetate?

The InChIKey is RNFUDMLDNQMVQG-PRDVQWLOSA-N. The full InChI is InChI=1S/C25H28O12/c1-12(26)34-11-20-22(32)23(33)24(35-13(2)27)25(37-20)36-19-10-16(29)9-18(31)21(19)17(30)8-5-14-3-6-15(28)7-4-14/h3-4,6-7,9-10,20,22-25,28-29,31-33H,5,8,11H2,1-2H3/t20-,22-,23+,24-,25-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4-dihydroxyoxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4-dihydroxyoxan-2-yl]methyl acetate has a molecular weight of 520.49 g/mol, XLogP of 0.94, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4-dihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 171337357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).