[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[3-hydroxy-2-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate

C26H26O13 — CID 102187172

About [(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[3-hydroxy-2-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[3-hydroxy-2-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate (PubChem CID 102187172) has the molecular formula C26H26O13 and a molecular weight of 546.48 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[3-hydroxy-2-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[3-hydroxy-2-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate
• PubChem CID: 102187172
• Molecular Formula: C26H26O13
• Molecular Weight: 546.48 g/mol
• Exact Mass: 546.14
• IUPAC Name: [(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[3-hydroxy-2-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate
• SMILES: COc1cc(O)c2c(=O)cc(-c3c(O)cccc3O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)oc2c1
• InChI: InChI=1S/C26H26O13/c1-11(27)35-10-20-23(32)24(33)25(36-12(2)28)26(39-20)38-17-6-4-5-14(29)22(17)19-9-16(31)21-15(30)7-13(34-3)8-18(21)37-19/h4-9,20,23-26,29-30,32-33H,10H2,1-3H3/t20-,23-,24+,25-,26-/m1/s1
• InChIKey: GBDYNCIFKUZIMK-DDLBMNSQSA-N
• XLogP: 1.20
• TPSA: 191.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.48
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[3-hydroxy-2-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[3-hydroxy-2-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate (CID 102187172) is [(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[3-hydroxy-2-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[3-hydroxy-2-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[3-hydroxy-2-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate is COc1cc(O)c2c(=O)cc(-c3c(O)cccc3O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)oc2c1.

What is the InChIKey of [(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[3-hydroxy-2-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate?

The InChIKey is GBDYNCIFKUZIMK-DDLBMNSQSA-N. The full InChI is InChI=1S/C26H26O13/c1-11(27)35-10-20-23(32)24(33)25(36-12(2)28)26(39-20)38-17-6-4-5-14(29)22(17)19-9-16(31)21-15(30)7-13(34-3)8-18(21)37-19/h4-9,20,23-26,29-30,32-33H,10H2,1-3H3/t20-,23-,24+,25-,26-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[3-hydroxy-2-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[3-hydroxy-2-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 546.48 g/mol, XLogP of 1.20, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[3-hydroxy-2-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 102187172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).