[3,4,5-triacetyloxy-6-[(4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]oxan-2-yl]methyl acetate

C29H30O12 — CID 3757632

About [3,4,5-triacetyloxy-6-[(4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[(4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]oxan-2-yl]methyl acetate (PubChem CID 3757632) has the molecular formula C29H30O12 and a molecular weight of 570.55 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[(4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3,4,5-triacetyloxy-6-[(4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]oxan-2-yl]methyl acetate
• PubChem CID: 3757632
• Molecular Formula: C29H30O12
• Molecular Weight: 570.55 g/mol
• Exact Mass: 570.17
• IUPAC Name: [3,4,5-triacetyloxy-6-[(4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(Oc2ccc3c(c2)OC(c2ccccc2)CC3=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C29H30O12/c1-15(30)35-14-25-26(36-16(2)31)27(37-17(3)32)28(38-18(4)33)29(41-25)39-20-10-11-21-22(34)13-23(40-24(21)12-20)19-8-6-5-7-9-19/h5-12,23,25-29H,13-14H2,1-4H3
• InChIKey: MRVBLZQUXRAVSE-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 149.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.55
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-[(4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]oxan-2-yl]methyl acetate?

The IUPAC name of [3,4,5-triacetyloxy-6-[(4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]oxan-2-yl]methyl acetate (CID 3757632) is [3,4,5-triacetyloxy-6-[(4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [3,4,5-triacetyloxy-6-[(4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [3,4,5-triacetyloxy-6-[(4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(Oc2ccc3c(c2)OC(c2ccccc2)CC3=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [3,4,5-triacetyloxy-6-[(4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]oxan-2-yl]methyl acetate?

The InChIKey is MRVBLZQUXRAVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O12/c1-15(30)35-14-25-26(36-16(2)31)27(37-17(3)32)28(38-18(4)33)29(41-25)39-20-10-11-21-22(34)13-23(40-24(21)12-20)19-8-6-5-7-9-19/h5-12,23,25-29H,13-14H2,1-4H3.

What are the key properties of [3,4,5-triacetyloxy-6-[(4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]oxan-2-yl]methyl acetate?

[3,4,5-triacetyloxy-6-[(4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]oxan-2-yl]methyl acetate has a molecular weight of 570.55 g/mol, XLogP of 2.86, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-triacetyloxy-6-[(4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 3757632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).