(2R)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one

C39H38O9 — CID 154831489

About (2R)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one

(2R)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one (PubChem CID 154831489) has the molecular formula C39H38O9 and a molecular weight of 650.72 g/mol. Its IUPAC name is (2R)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: (2R)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one
• PubChem CID: 154831489
• Molecular Formula: C39H38O9
• Molecular Weight: 650.72 g/mol
• Exact Mass: 650.25
• IUPAC Name: (2R)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one
• SMILES: C=C(C)C(CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@@H](c1cc3c(cc1O)O[C@H](c1ccc(O)cc1)[C@H]3c1cc(O)cc(O)c1)CC2=O
• InChI: InChI=1S/C39H38O9/c1-19(2)5-6-22(20(3)4)13-28-30(43)16-32(45)37-33(46)18-34(48-39(28)37)27-15-29-35(17-31(27)44)47-38(21-7-9-24(40)10-8-21)36(29)23-11-25(41)14-26(42)12-23/h5,7-12,14-17,22,34,36,38,40-45H,3,6,13,18H2,1-2,4H3/t22?,34-,36+,38-/m1/s1
• InChIKey: DBXQAEOPCKROBN-WVZOUMOLSA-N
• XLogP: 7.98
• TPSA: 156.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	650.72
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one?

The IUPAC name of (2R)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one (CID 154831489) is (2R)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one.

What is the SMILES notation for (2R)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one?

The canonical SMILES for (2R)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one is C=C(C)C(CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@@H](c1cc3c(cc1O)O[C@H](c1ccc(O)cc1)[C@H]3c1cc(O)cc(O)c1)CC2=O.

What is the InChIKey of (2R)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one?

The InChIKey is DBXQAEOPCKROBN-WVZOUMOLSA-N. The full InChI is InChI=1S/C39H38O9/c1-19(2)5-6-22(20(3)4)13-28-30(43)16-32(45)37-33(46)18-34(48-39(28)37)27-15-29-35(17-31(27)44)47-38(21-7-9-24(40)10-8-21)36(29)23-11-25(41)14-26(42)12-23/h5,7-12,14-17,22,34,36,38,40-45H,3,6,13,18H2,1-2,4H3/t22?,34-,36+,38-/m1/s1.

What are the key properties of (2R)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one?

(2R)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one has a molecular weight of 650.72 g/mol, XLogP of 7.98, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 154831489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).