[(2S)-1,1-bis(2,5-dimethoxyphenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate

C33H39NO11 — CID 146735479

About [(2S)-1,1-bis(2,5-dimethoxyphenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate

[(2S)-1,1-bis(2,5-dimethoxyphenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate (PubChem CID 146735479) has the molecular formula C33H39NO11 and a molecular weight of 625.67 g/mol. Its IUPAC name is [(2S)-1,1-bis(2,5-dimethoxyphenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate.

Molecular Properties

• Compound Name: [(2S)-1,1-bis(2,5-dimethoxyphenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
• PubChem CID: 146735479
• Molecular Formula: C33H39NO11
• Molecular Weight: 625.67 g/mol
• Exact Mass: 625.25
• IUPAC Name: [(2S)-1,1-bis(2,5-dimethoxyphenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
• SMILES: COc1ccc(OC)c(C(c2cc(OC)ccc2OC)[C@H](C)OC(=O)[C@H](C)CC(=O)c2nccc(OC)c2OCOC(C)=O)c1
• InChI: InChI=1S/C33H39NO11/c1-19(15-26(36)31-32(44-18-43-21(3)35)29(42-8)13-14-34-31)33(37)45-20(2)30(24-16-22(38-4)9-11-27(24)40-6)25-17-23(39-5)10-12-28(25)41-7/h9-14,16-17,19-20,30H,15,18H2,1-8H3/t19-,20+/m1/s1
• InChIKey: RJBQNOBFJCOKSY-UXHICEINSA-N
• XLogP: 5.00
• TPSA: 137.94 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.67
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,1-bis(2,5-dimethoxyphenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate?

The IUPAC name of [(2S)-1,1-bis(2,5-dimethoxyphenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate (CID 146735479) is [(2S)-1,1-bis(2,5-dimethoxyphenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate.

What is the SMILES notation for [(2S)-1,1-bis(2,5-dimethoxyphenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate?

The canonical SMILES for [(2S)-1,1-bis(2,5-dimethoxyphenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate is COc1ccc(OC)c(C(c2cc(OC)ccc2OC)[C@H](C)OC(=O)[C@H](C)CC(=O)c2nccc(OC)c2OCOC(C)=O)c1.

What is the InChIKey of [(2S)-1,1-bis(2,5-dimethoxyphenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate?

The InChIKey is RJBQNOBFJCOKSY-UXHICEINSA-N. The full InChI is InChI=1S/C33H39NO11/c1-19(15-26(36)31-32(44-18-43-21(3)35)29(42-8)13-14-34-31)33(37)45-20(2)30(24-16-22(38-4)9-11-27(24)40-6)25-17-23(39-5)10-12-28(25)41-7/h9-14,16-17,19-20,30H,15,18H2,1-8H3/t19-,20+/m1/s1.

What are the key properties of [(2S)-1,1-bis(2,5-dimethoxyphenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate?

[(2S)-1,1-bis(2,5-dimethoxyphenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate has a molecular weight of 625.67 g/mol, XLogP of 5.00, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1,1-bis(2,5-dimethoxyphenyl)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate is sourced from PubChem (CID 146735479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).