[3-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl (E)-3-(4-bromophenyl)prop-2-enoate

C34H27BrO11 — CID 46227032

About [3-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl (E)-3-(4-bromophenyl)prop-2-enoate

[3-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl (E)-3-(4-bromophenyl)prop-2-enoate (PubChem CID 46227032) has the molecular formula C34H27BrO11 and a molecular weight of 691.48 g/mol. Its IUPAC name is [3-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl (E)-3-(4-bromophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [3-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl (E)-3-(4-bromophenyl)prop-2-enoate
• PubChem CID: 46227032
• Molecular Formula: C34H27BrO11
• Molecular Weight: 691.48 g/mol
• Exact Mass: 690.07
• IUPAC Name: [3-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl (E)-3-(4-bromophenyl)prop-2-enoate
• SMILES: COc1cc(C2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3OC2COC(=O)/C=C/c2ccc(Br)cc2)ccc1O
• InChI: InChI=1S/C34H27BrO11/c1-42-25-12-18(5-9-22(25)37)33-28(16-43-29(39)11-4-17-2-7-20(35)8-3-17)44-24-10-6-19(13-26(24)45-33)34-32(41)31(40)30-23(38)14-21(36)15-27(30)46-34/h2-15,28,32-34,36-38,41H,16H2,1H3/b11-4+/t28?,32-,33?,34+/m0/s1
• InChIKey: QUAHYMIICWUAJI-LMBBNVNZSA-N
• XLogP: 5.39
• TPSA: 161.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	691.48
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl (E)-3-(4-bromophenyl)prop-2-enoate?

The IUPAC name of [3-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl (E)-3-(4-bromophenyl)prop-2-enoate (CID 46227032) is [3-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl (E)-3-(4-bromophenyl)prop-2-enoate.

What is the SMILES notation for [3-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl (E)-3-(4-bromophenyl)prop-2-enoate?

The canonical SMILES for [3-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl (E)-3-(4-bromophenyl)prop-2-enoate is COc1cc(C2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3OC2COC(=O)/C=C/c2ccc(Br)cc2)ccc1O.

What is the InChIKey of [3-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl (E)-3-(4-bromophenyl)prop-2-enoate?

The InChIKey is QUAHYMIICWUAJI-LMBBNVNZSA-N. The full InChI is InChI=1S/C34H27BrO11/c1-42-25-12-18(5-9-22(25)37)33-28(16-43-29(39)11-4-17-2-7-20(35)8-3-17)44-24-10-6-19(13-26(24)45-33)34-32(41)31(40)30-23(38)14-21(36)15-27(30)46-34/h2-15,28,32-34,36-38,41H,16H2,1H3/b11-4+/t28?,32-,33?,34+/m0/s1.

What are the key properties of [3-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl (E)-3-(4-bromophenyl)prop-2-enoate?

[3-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl (E)-3-(4-bromophenyl)prop-2-enoate has a molecular weight of 691.48 g/mol, XLogP of 5.39, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl (E)-3-(4-bromophenyl)prop-2-enoate is sourced from PubChem (CID 46227032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).