[2-methoxy-5-[(5-methoxy-6,7-dimethyl-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

C34H39NO8 — CID 159728650

About [2-methoxy-5-[(5-methoxy-6,7-dimethyl-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

[2-methoxy-5-[(5-methoxy-6,7-dimethyl-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (PubChem CID 159728650) has the molecular formula C34H39NO8 and a molecular weight of 589.69 g/mol. Its IUPAC name is [2-methoxy-5-[(5-methoxy-6,7-dimethyl-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: [2-methoxy-5-[(5-methoxy-6,7-dimethyl-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
• PubChem CID: 159728650
• Molecular Formula: C34H39NO8
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.27
• IUPAC Name: [2-methoxy-5-[(5-methoxy-6,7-dimethyl-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
• SMILES: COc1ccc(CC2COc3cc(C)c(C)c(OC)c3C2=O)cc1OC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C34H39NO8/c1-20-15-28-29(31(40-7)21(20)2)30(36)24(19-41-28)16-23-13-14-26(39-6)27(18-23)42-32(37)25(17-22-11-9-8-10-12-22)35-33(38)43-34(3,4)5/h8-15,18,24-25H,16-17,19H2,1-7H3,(H,35,38)/t24?,25-/m0/s1
• InChIKey: NAYMPXYVJZRCCT-BBMPLOMVSA-N
• XLogP: 5.80
• TPSA: 109.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(5-methoxy-6,7-dimethyl-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?

The IUPAC name of [2-methoxy-5-[(5-methoxy-6,7-dimethyl-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (CID 159728650) is [2-methoxy-5-[(5-methoxy-6,7-dimethyl-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

What is the SMILES notation for [2-methoxy-5-[(5-methoxy-6,7-dimethyl-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?

The canonical SMILES for [2-methoxy-5-[(5-methoxy-6,7-dimethyl-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is COc1ccc(CC2COc3cc(C)c(C)c(OC)c3C2=O)cc1OC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of [2-methoxy-5-[(5-methoxy-6,7-dimethyl-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?

The InChIKey is NAYMPXYVJZRCCT-BBMPLOMVSA-N. The full InChI is InChI=1S/C34H39NO8/c1-20-15-28-29(31(40-7)21(20)2)30(36)24(19-41-28)16-23-13-14-26(39-6)27(18-23)42-32(37)25(17-22-11-9-8-10-12-22)35-33(38)43-34(3,4)5/h8-15,18,24-25H,16-17,19H2,1-7H3,(H,35,38)/t24?,25-/m0/s1.

What are the key properties of [2-methoxy-5-[(5-methoxy-6,7-dimethyl-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?

[2-methoxy-5-[(5-methoxy-6,7-dimethyl-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate has a molecular weight of 589.69 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-5-[(5-methoxy-6,7-dimethyl-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 159728650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).