[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-hydroxy-2-oxo-3-propan-2-yloxychromen-7-yl)oxyoxan-2-yl]methyl acetate

C26H30O14 — CID 54735609

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-hydroxy-2-oxo-3-propan-2-yloxychromen-7-yl)oxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-hydroxy-2-oxo-3-propan-2-yloxychromen-7-yl)oxyoxan-2-yl]methyl acetate (PubChem CID 54735609) has the molecular formula C26H30O14 and a molecular weight of 566.51 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-hydroxy-2-oxo-3-propan-2-yloxychromen-7-yl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-hydroxy-2-oxo-3-propan-2-yloxychromen-7-yl)oxyoxan-2-yl]methyl acetate
• PubChem CID: 54735609
• Molecular Formula: C26H30O14
• Molecular Weight: 566.51 g/mol
• Exact Mass: 566.16
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-hydroxy-2-oxo-3-propan-2-yloxychromen-7-yl)oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(O)c(OC(C)C)c(=O)oc3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C26H30O14/c1-11(2)34-22-20(31)17-8-7-16(9-18(17)39-25(22)32)38-26-24(37-15(6)30)23(36-14(5)29)21(35-13(4)28)19(40-26)10-33-12(3)27/h7-9,11,19,21,23-24,26,31H,10H2,1-6H3/t19-,21+,23+,24-,26-/m1/s1
• InChIKey: FSXBBLGZMYTGGU-DLPXPFHCSA-N
• XLogP: 1.75
• TPSA: 183.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.51
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-hydroxy-2-oxo-3-propan-2-yloxychromen-7-yl)oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-hydroxy-2-oxo-3-propan-2-yloxychromen-7-yl)oxyoxan-2-yl]methyl acetate (CID 54735609) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-hydroxy-2-oxo-3-propan-2-yloxychromen-7-yl)oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-hydroxy-2-oxo-3-propan-2-yloxychromen-7-yl)oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-hydroxy-2-oxo-3-propan-2-yloxychromen-7-yl)oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(O)c(OC(C)C)c(=O)oc3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-hydroxy-2-oxo-3-propan-2-yloxychromen-7-yl)oxyoxan-2-yl]methyl acetate?

The InChIKey is FSXBBLGZMYTGGU-DLPXPFHCSA-N. The full InChI is InChI=1S/C26H30O14/c1-11(2)34-22-20(31)17-8-7-16(9-18(17)39-25(22)32)38-26-24(37-15(6)30)23(36-14(5)29)21(35-13(4)28)19(40-26)10-33-12(3)27/h7-9,11,19,21,23-24,26,31H,10H2,1-6H3/t19-,21+,23+,24-,26-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-hydroxy-2-oxo-3-propan-2-yloxychromen-7-yl)oxyoxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-hydroxy-2-oxo-3-propan-2-yloxychromen-7-yl)oxyoxan-2-yl]methyl acetate has a molecular weight of 566.51 g/mol, XLogP of 1.75, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-hydroxy-2-oxo-3-propan-2-yloxychromen-7-yl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 54735609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).