[3,4-dihydroxy-6-[(5-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate

C29H34O14 — CID 74819353

About [3,4-dihydroxy-6-[(5-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate

[3,4-dihydroxy-6-[(5-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate (PubChem CID 74819353) has the molecular formula C29H34O14 and a molecular weight of 606.58 g/mol. Its IUPAC name is [3,4-dihydroxy-6-[(5-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3,4-dihydroxy-6-[(5-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate
• PubChem CID: 74819353
• Molecular Formula: C29H34O14
• Molecular Weight: 606.58 g/mol
• Exact Mass: 606.19
• IUPAC Name: [3,4-dihydroxy-6-[(5-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(Oc2cc(O)c3c(c2)OC(c2ccccc2)CC3=O)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O
• InChI: InChI=1S/C29H34O14/c1-12-22(33)24(35)26(37)28(39-12)43-27-25(36)23(34)20(11-38-13(2)30)42-29(27)40-15-8-16(31)21-17(32)10-18(41-19(21)9-15)14-6-4-3-5-7-14/h3-9,12,18,20,22-29,31,33-37H,10-11H2,1-2H3
• InChIKey: FJXLUCXTESMUQC-UHFFFAOYSA-N
• XLogP: -0.30
• TPSA: 210.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	606.58
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [3,4-dihydroxy-6-[(5-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate?

The IUPAC name of [3,4-dihydroxy-6-[(5-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate (CID 74819353) is [3,4-dihydroxy-6-[(5-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [3,4-dihydroxy-6-[(5-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [3,4-dihydroxy-6-[(5-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate is CC(=O)OCC1OC(Oc2cc(O)c3c(c2)OC(c2ccccc2)CC3=O)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O.

What is the InChIKey of [3,4-dihydroxy-6-[(5-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate?

The InChIKey is FJXLUCXTESMUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O14/c1-12-22(33)24(35)26(37)28(39-12)43-27-25(36)23(34)20(11-38-13(2)30)42-29(27)40-15-8-16(31)21-17(32)10-18(41-19(21)9-15)14-6-4-3-5-7-14/h3-9,12,18,20,22-29,31,33-37H,10-11H2,1-2H3.

What are the key properties of [3,4-dihydroxy-6-[(5-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate?

[3,4-dihydroxy-6-[(5-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate has a molecular weight of 606.58 g/mol, XLogP of -0.30, 7 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-dihydroxy-6-[(5-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 74819353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).