(2S)-5,7-dihydroxy-2-[4-hydroxy-3-[(2R)-2-hydroxy-3-methylbut-3-enyl]phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

C25H28O6 — CID 163072071

About (2S)-5,7-dihydroxy-2-[4-hydroxy-3-[(2R)-2-hydroxy-3-methylbut-3-enyl]phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

(2S)-5,7-dihydroxy-2-[4-hydroxy-3-[(2R)-2-hydroxy-3-methylbut-3-enyl]phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one (PubChem CID 163072071) has the molecular formula C25H28O6 and a molecular weight of 424.49 g/mol. Its IUPAC name is (2S)-5,7-dihydroxy-2-[4-hydroxy-3-[(2R)-2-hydroxy-3-methylbut-3-enyl]phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: (2S)-5,7-dihydroxy-2-[4-hydroxy-3-[(2R)-2-hydroxy-3-methylbut-3-enyl]phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
• PubChem CID: 163072071
• Molecular Formula: C25H28O6
• Molecular Weight: 424.49 g/mol
• Exact Mass: 424.19
• IUPAC Name: (2S)-5,7-dihydroxy-2-[4-hydroxy-3-[(2R)-2-hydroxy-3-methylbut-3-enyl]phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
• SMILES: C=C(C)[C@H](O)Cc1cc([C@@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)ccc1O
• InChI: InChI=1S/C25H28O6/c1-13(2)5-7-17-20(28)11-21(29)24-22(30)12-23(31-25(17)24)15-6-8-18(26)16(9-15)10-19(27)14(3)4/h5-6,8-9,11,19,23,26-29H,3,7,10,12H2,1-2,4H3/t19-,23+/m1/s1
• InChIKey: ZIFOBFDMFABKAN-XXBNENTESA-N
• XLogP: 4.50
• TPSA: 107.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.49
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-5,7-dihydroxy-2-[4-hydroxy-3-[(2R)-2-hydroxy-3-methylbut-3-enyl]phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?

The IUPAC name of (2S)-5,7-dihydroxy-2-[4-hydroxy-3-[(2R)-2-hydroxy-3-methylbut-3-enyl]phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one (CID 163072071) is (2S)-5,7-dihydroxy-2-[4-hydroxy-3-[(2R)-2-hydroxy-3-methylbut-3-enyl]phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one.

What is the SMILES notation for (2S)-5,7-dihydroxy-2-[4-hydroxy-3-[(2R)-2-hydroxy-3-methylbut-3-enyl]phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?

The canonical SMILES for (2S)-5,7-dihydroxy-2-[4-hydroxy-3-[(2R)-2-hydroxy-3-methylbut-3-enyl]phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one is C=C(C)[C@H](O)Cc1cc([C@@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)ccc1O.

What is the InChIKey of (2S)-5,7-dihydroxy-2-[4-hydroxy-3-[(2R)-2-hydroxy-3-methylbut-3-enyl]phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?

The InChIKey is ZIFOBFDMFABKAN-XXBNENTESA-N. The full InChI is InChI=1S/C25H28O6/c1-13(2)5-7-17-20(28)11-21(29)24-22(30)12-23(31-25(17)24)15-6-8-18(26)16(9-15)10-19(27)14(3)4/h5-6,8-9,11,19,23,26-29H,3,7,10,12H2,1-2,4H3/t19-,23+/m1/s1.

What are the key properties of (2S)-5,7-dihydroxy-2-[4-hydroxy-3-[(2R)-2-hydroxy-3-methylbut-3-enyl]phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?

(2S)-5,7-dihydroxy-2-[4-hydroxy-3-[(2R)-2-hydroxy-3-methylbut-3-enyl]phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one has a molecular weight of 424.49 g/mol, XLogP of 4.50, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5,7-dihydroxy-2-[4-hydroxy-3-[(2R)-2-hydroxy-3-methylbut-3-enyl]phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 163072071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).