methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoate

C30H30O8 — CID 97425168

About methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoate

methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoate (PubChem CID 97425168) has the molecular formula C30H30O8 and a molecular weight of 518.56 g/mol. Its IUPAC name is methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoate
• PubChem CID: 97425168
• Molecular Formula: C30H30O8
• Molecular Weight: 518.56 g/mol
• Exact Mass: 518.19
• IUPAC Name: methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoate
• SMILES: COC(=O)C[C@@H](c1ccc(OCC(C)C)c(OC)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
• InChI: InChI=1S/C30H30O8/c1-17(2)16-37-24-11-10-19(12-26(24)35-3)20(13-27(34)36-4)28-21(31)14-22(32)29-23(33)15-25(38-30(28)29)18-8-6-5-7-9-18/h5-12,14-15,17,20,31-32H,13,16H2,1-4H3/t20-/m0/s1
• InChIKey: KCQVQHLXLDYYKF-FQEVSTJZSA-N
• XLogP: 5.61
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.56
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoate?

The IUPAC name of methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoate (CID 97425168) is methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoate.

What is the SMILES notation for methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoate?

The canonical SMILES for methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoate is COC(=O)C[C@@H](c1ccc(OCC(C)C)c(OC)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12.

What is the InChIKey of methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoate?

The InChIKey is KCQVQHLXLDYYKF-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H30O8/c1-17(2)16-37-24-11-10-19(12-26(24)35-3)20(13-27(34)36-4)28-21(31)14-22(32)29-23(33)15-25(38-30(28)29)18-8-6-5-7-9-18/h5-12,14-15,17,20,31-32H,13,16H2,1-4H3/t20-/m0/s1.

What are the key properties of methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoate?

methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoate has a molecular weight of 518.56 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoate is sourced from PubChem (CID 97425168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).