[(3S,4R,6S)-6-[5,7-dihydroxy-2-(4-methylphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

C31H28O12 — CID 129189469

About [(3S,4R,6S)-6-[5,7-dihydroxy-2-(4-methylphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

[(3S,4R,6S)-6-[5,7-dihydroxy-2-(4-methylphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 129189469) has the molecular formula C31H28O12 and a molecular weight of 592.55 g/mol. Its IUPAC name is [(3S,4R,6S)-6-[5,7-dihydroxy-2-(4-methylphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(3S,4R,6S)-6-[5,7-dihydroxy-2-(4-methylphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 129189469
• Molecular Formula: C31H28O12
• Molecular Weight: 592.55 g/mol
• Exact Mass: 592.16
• IUPAC Name: [(3S,4R,6S)-6-[5,7-dihydroxy-2-(4-methylphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: Cc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2OC(COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@@H](O)C2O)cc1
• InChI: InChI=1S/C31H28O12/c1-15-2-7-17(8-3-15)29-30(26(37)24-20(34)12-19(33)13-21(24)41-29)43-31-28(39)27(38)25(36)22(42-31)14-40-23(35)11-6-16-4-9-18(32)10-5-16/h2-13,22,25,27-28,31-34,36,38-39H,14H2,1H3/b11-6+/t22?,25-,27-,28?,31+/m1/s1
• InChIKey: CXRNQUSDYGZCNP-BTYQSLLZSA-N
• XLogP: 2.33
• TPSA: 196.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	592.55
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,6S)-6-[5,7-dihydroxy-2-(4-methylphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [(3S,4R,6S)-6-[5,7-dihydroxy-2-(4-methylphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 129189469) is [(3S,4R,6S)-6-[5,7-dihydroxy-2-(4-methylphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(3S,4R,6S)-6-[5,7-dihydroxy-2-(4-methylphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(3S,4R,6S)-6-[5,7-dihydroxy-2-(4-methylphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is Cc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2OC(COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@@H](O)C2O)cc1.

What is the InChIKey of [(3S,4R,6S)-6-[5,7-dihydroxy-2-(4-methylphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is CXRNQUSDYGZCNP-BTYQSLLZSA-N. The full InChI is InChI=1S/C31H28O12/c1-15-2-7-17(8-3-15)29-30(26(37)24-20(34)12-19(33)13-21(24)41-29)43-31-28(39)27(38)25(36)22(42-31)14-40-23(35)11-6-16-4-9-18(32)10-5-16/h2-13,22,25,27-28,31-34,36,38-39H,14H2,1H3/b11-6+/t22?,25-,27-,28?,31+/m1/s1.

What are the key properties of [(3S,4R,6S)-6-[5,7-dihydroxy-2-(4-methylphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

[(3S,4R,6S)-6-[5,7-dihydroxy-2-(4-methylphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 592.55 g/mol, XLogP of 2.33, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R,6S)-6-[5,7-dihydroxy-2-(4-methylphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 129189469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).