1-[2-[3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

C26H30O13 — CID 74819242

About 1-[2-[3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

1-[2-[3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 74819242) has the molecular formula C26H30O13 and a molecular weight of 550.51 g/mol. Its IUPAC name is 1-[2-[3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[2-[3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
• PubChem CID: 74819242
• Molecular Formula: C26H30O13
• Molecular Weight: 550.51 g/mol
• Exact Mass: 550.17
• IUPAC Name: 1-[2-[3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
• SMILES: CC1OC(OC2COC(Oc3cc(O)cc(O)c3C(=O)C=Cc3ccc(O)cc3)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C26H30O13/c1-11-20(31)22(33)24(35)26(37-11)39-18-10-36-25(23(34)21(18)32)38-17-9-14(28)8-16(30)19(17)15(29)7-4-12-2-5-13(27)6-3-12/h2-9,11,18,20-28,30-35H,10H2,1H3
• InChIKey: LEHJVTGYXXQXJI-UHFFFAOYSA-N
• XLogP: -0.63
• TPSA: 215.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	550.51
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?

The IUPAC name of 1-[2-[3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one (CID 74819242) is 1-[2-[3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one.

What is the SMILES notation for 1-[2-[3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?

The canonical SMILES for 1-[2-[3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one is CC1OC(OC2COC(Oc3cc(O)cc(O)c3C(=O)C=Cc3ccc(O)cc3)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of 1-[2-[3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?

The InChIKey is LEHJVTGYXXQXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O13/c1-11-20(31)22(33)24(35)26(37-11)39-18-10-36-25(23(34)21(18)32)38-17-9-14(28)8-16(30)19(17)15(29)7-4-12-2-5-13(27)6-3-12/h2-9,11,18,20-28,30-35H,10H2,1H3.

What are the key properties of 1-[2-[3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?

1-[2-[3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 550.51 g/mol, XLogP of -0.63, 7 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 74819242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).