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

C31H32O15 — CID 57327455

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

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(5-hydroxy-6,7-dimethoxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate (PubChem CID 57327455) has the molecular formula C31H32O15 and a molecular weight of 644.58 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(5-hydroxy-6,7-dimethoxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(5-hydroxy-6,7-dimethoxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate
• PubChem CID: 57327455
• Molecular Formula: C31H32O15
• Molecular Weight: 644.58 g/mol
• Exact Mass: 644.17
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(5-hydroxy-6,7-dimethoxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate
• SMILES: COc1cc2oc(-c3ccc(O[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)cc3)cc(=O)c2c(O)c1OC
• InChI: InChI=1S/C31H32O15/c1-14(32)40-13-24-28(41-15(2)33)29(42-16(3)34)30(43-17(4)35)31(46-24)44-19-9-7-18(8-10-19)21-11-20(36)25-22(45-21)12-23(38-5)27(39-6)26(25)37/h7-12,24,28-31,37H,13H2,1-6H3/t24-,28-,29+,30-,31-/m1/s1
• InChIKey: UDLDEWXNAVRUQR-IEDCVRSGSA-N
• XLogP: 2.64
• TPSA: 192.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.58
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(5-hydroxy-6,7-dimethoxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate (CID 57327455) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(5-hydroxy-6,7-dimethoxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(5-hydroxy-6,7-dimethoxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate is COc1cc2oc(-c3ccc(O[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)cc3)cc(=O)c2c(O)c1OC.

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

The InChIKey is UDLDEWXNAVRUQR-IEDCVRSGSA-N. The full InChI is InChI=1S/C31H32O15/c1-14(32)40-13-24-28(41-15(2)33)29(42-16(3)34)30(43-17(4)35)31(46-24)44-19-9-7-18(8-10-19)21-11-20(36)25-22(45-21)12-23(38-5)27(39-6)26(25)37/h7-12,24,28-31,37H,13H2,1-6H3/t24-,28-,29+,30-,31-/m1/s1.

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

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(5-hydroxy-6,7-dimethoxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 644.58 g/mol, XLogP of 2.64, 10 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(5-hydroxy-6,7-dimethoxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 57327455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).