(4R)-6-acetyl-4-phenyl-3,4-dihydrochromen-2-one;4-(hydroxymethyl)-2-[(1R)-3-hydroxy-1-phenylpropyl]phenol

C33H32O6 — CID 158898022

About (4R)-6-acetyl-4-phenyl-3,4-dihydrochromen-2-one;4-(hydroxymethyl)-2-[(1R)-3-hydroxy-1-phenylpropyl]phenol

(4R)-6-acetyl-4-phenyl-3,4-dihydrochromen-2-one;4-(hydroxymethyl)-2-[(1R)-3-hydroxy-1-phenylpropyl]phenol (PubChem CID 158898022) has the molecular formula C33H32O6 and a molecular weight of 524.61 g/mol. Its IUPAC name is (4R)-6-acetyl-4-phenyl-3,4-dihydrochromen-2-one;4-(hydroxymethyl)-2-[(1R)-3-hydroxy-1-phenylpropyl]phenol.

Molecular Properties

• Compound Name: (4R)-6-acetyl-4-phenyl-3,4-dihydrochromen-2-one;4-(hydroxymethyl)-2-[(1R)-3-hydroxy-1-phenylpropyl]phenol
• PubChem CID: 158898022
• Molecular Formula: C33H32O6
• Molecular Weight: 524.61 g/mol
• Exact Mass: 524.22
• IUPAC Name: (4R)-6-acetyl-4-phenyl-3,4-dihydrochromen-2-one;4-(hydroxymethyl)-2-[(1R)-3-hydroxy-1-phenylpropyl]phenol
• SMILES: CC(=O)c1ccc2c(c1)[C@@H](c1ccccc1)CC(=O)O2.OCC[C@H](c1ccccc1)c1cc(CO)ccc1O
• InChI: InChI=1S/C17H14O3.C16H18O3/c1-11(18)13-7-8-16-15(9-13)14(10-17(19)20-16)12-5-3-2-4-6-12;17-9-8-14(13-4-2-1-3-5-13)15-10-12(11-18)6-7-16(15)19/h2-9,14H,10H2,1H3;1-7,10,14,17-19H,8-9,11H2/t2*14-/m11/s1
• InChIKey: JFBUFCFZQOMNCP-RPERETBRSA-N
• XLogP: 5.73
• TPSA: 104.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.61
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-6-acetyl-4-phenyl-3,4-dihydrochromen-2-one;4-(hydroxymethyl)-2-[(1R)-3-hydroxy-1-phenylpropyl]phenol?

The IUPAC name of (4R)-6-acetyl-4-phenyl-3,4-dihydrochromen-2-one;4-(hydroxymethyl)-2-[(1R)-3-hydroxy-1-phenylpropyl]phenol (CID 158898022) is (4R)-6-acetyl-4-phenyl-3,4-dihydrochromen-2-one;4-(hydroxymethyl)-2-[(1R)-3-hydroxy-1-phenylpropyl]phenol.

What is the SMILES notation for (4R)-6-acetyl-4-phenyl-3,4-dihydrochromen-2-one;4-(hydroxymethyl)-2-[(1R)-3-hydroxy-1-phenylpropyl]phenol?

The canonical SMILES for (4R)-6-acetyl-4-phenyl-3,4-dihydrochromen-2-one;4-(hydroxymethyl)-2-[(1R)-3-hydroxy-1-phenylpropyl]phenol is CC(=O)c1ccc2c(c1)[C@@H](c1ccccc1)CC(=O)O2.OCC[C@H](c1ccccc1)c1cc(CO)ccc1O.

What is the InChIKey of (4R)-6-acetyl-4-phenyl-3,4-dihydrochromen-2-one;4-(hydroxymethyl)-2-[(1R)-3-hydroxy-1-phenylpropyl]phenol?

The InChIKey is JFBUFCFZQOMNCP-RPERETBRSA-N. The full InChI is InChI=1S/C17H14O3.C16H18O3/c1-11(18)13-7-8-16-15(9-13)14(10-17(19)20-16)12-5-3-2-4-6-12;17-9-8-14(13-4-2-1-3-5-13)15-10-12(11-18)6-7-16(15)19/h2-9,14H,10H2,1H3;1-7,10,14,17-19H,8-9,11H2/t2*14-/m11/s1.

What are the key properties of (4R)-6-acetyl-4-phenyl-3,4-dihydrochromen-2-one;4-(hydroxymethyl)-2-[(1R)-3-hydroxy-1-phenylpropyl]phenol?

(4R)-6-acetyl-4-phenyl-3,4-dihydrochromen-2-one;4-(hydroxymethyl)-2-[(1R)-3-hydroxy-1-phenylpropyl]phenol has a molecular weight of 524.61 g/mol, XLogP of 5.73, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-6-acetyl-4-phenyl-3,4-dihydrochromen-2-one;4-(hydroxymethyl)-2-[(1R)-3-hydroxy-1-phenylpropyl]phenol is sourced from PubChem (CID 158898022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).