[(3S,6S)-3,4,5-trihydroxy-6-[[9-hydroxy-6-(4-hydroxyphenyl)-8-oxo-[1,3]dioxolo[4,5-g]chromen-7-yl]oxy]oxan-2-yl]methyl acetate

C24H22O13 — CID 147812463

About [(3S,6S)-3,4,5-trihydroxy-6-[[9-hydroxy-6-(4-hydroxyphenyl)-8-oxo-[1,3]dioxolo[4,5-g]chromen-7-yl]oxy]oxan-2-yl]methyl acetate

[(3S,6S)-3,4,5-trihydroxy-6-[[9-hydroxy-6-(4-hydroxyphenyl)-8-oxo-[1,3]dioxolo[4,5-g]chromen-7-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 147812463) has the molecular formula C24H22O13 and a molecular weight of 518.43 g/mol. Its IUPAC name is [(3S,6S)-3,4,5-trihydroxy-6-[[9-hydroxy-6-(4-hydroxyphenyl)-8-oxo-[1,3]dioxolo[4,5-g]chromen-7-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3S,6S)-3,4,5-trihydroxy-6-[[9-hydroxy-6-(4-hydroxyphenyl)-8-oxo-[1,3]dioxolo[4,5-g]chromen-7-yl]oxy]oxan-2-yl]methyl acetate
• PubChem CID: 147812463
• Molecular Formula: C24H22O13
• Molecular Weight: 518.43 g/mol
• Exact Mass: 518.11
• IUPAC Name: [(3S,6S)-3,4,5-trihydroxy-6-[[9-hydroxy-6-(4-hydroxyphenyl)-8-oxo-[1,3]dioxolo[4,5-g]chromen-7-yl]oxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc4c(c(O)c3c2=O)OCO4)C(O)C(O)[C@@H]1O
• InChI: InChI=1S/C24H22O13/c1-9(25)32-7-14-16(27)19(30)20(31)24(36-14)37-23-18(29)15-12(6-13-22(17(15)28)34-8-33-13)35-21(23)10-2-4-11(26)5-3-10/h2-6,14,16,19-20,24,26-28,30-31H,7-8H2,1H3/t14?,16-,19?,20?,24+/m1/s1
• InChIKey: HNQKEZXZRIKDQE-QXPNLSKFSA-N
• XLogP: 0.35
• TPSA: 194.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.43
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-3,4,5-trihydroxy-6-[[9-hydroxy-6-(4-hydroxyphenyl)-8-oxo-[1,3]dioxolo[4,5-g]chromen-7-yl]oxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(3S,6S)-3,4,5-trihydroxy-6-[[9-hydroxy-6-(4-hydroxyphenyl)-8-oxo-[1,3]dioxolo[4,5-g]chromen-7-yl]oxy]oxan-2-yl]methyl acetate (CID 147812463) is [(3S,6S)-3,4,5-trihydroxy-6-[[9-hydroxy-6-(4-hydroxyphenyl)-8-oxo-[1,3]dioxolo[4,5-g]chromen-7-yl]oxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(3S,6S)-3,4,5-trihydroxy-6-[[9-hydroxy-6-(4-hydroxyphenyl)-8-oxo-[1,3]dioxolo[4,5-g]chromen-7-yl]oxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(3S,6S)-3,4,5-trihydroxy-6-[[9-hydroxy-6-(4-hydroxyphenyl)-8-oxo-[1,3]dioxolo[4,5-g]chromen-7-yl]oxy]oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc4c(c(O)c3c2=O)OCO4)C(O)C(O)[C@@H]1O.

What is the InChIKey of [(3S,6S)-3,4,5-trihydroxy-6-[[9-hydroxy-6-(4-hydroxyphenyl)-8-oxo-[1,3]dioxolo[4,5-g]chromen-7-yl]oxy]oxan-2-yl]methyl acetate?

The InChIKey is HNQKEZXZRIKDQE-QXPNLSKFSA-N. The full InChI is InChI=1S/C24H22O13/c1-9(25)32-7-14-16(27)19(30)20(31)24(36-14)37-23-18(29)15-12(6-13-22(17(15)28)34-8-33-13)35-21(23)10-2-4-11(26)5-3-10/h2-6,14,16,19-20,24,26-28,30-31H,7-8H2,1H3/t14?,16-,19?,20?,24+/m1/s1.

What are the key properties of [(3S,6S)-3,4,5-trihydroxy-6-[[9-hydroxy-6-(4-hydroxyphenyl)-8-oxo-[1,3]dioxolo[4,5-g]chromen-7-yl]oxy]oxan-2-yl]methyl acetate?

[(3S,6S)-3,4,5-trihydroxy-6-[[9-hydroxy-6-(4-hydroxyphenyl)-8-oxo-[1,3]dioxolo[4,5-g]chromen-7-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 518.43 g/mol, XLogP of 0.35, 5 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6S)-3,4,5-trihydroxy-6-[[9-hydroxy-6-(4-hydroxyphenyl)-8-oxo-[1,3]dioxolo[4,5-g]chromen-7-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 147812463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).