dimethyl 2-buta-2,3-dienyl-2-[[2-[3-methoxy-2-methoxycarbonyl-2-[[2-[3-methoxy-2-methoxycarbonyl-2-[[2-(3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]methyl]-3-oxopropyl]phenyl]methyl]-3-oxopropyl]phenyl]methyl]propanedioate

C48H54O16 — CID 102496440

About dimethyl 2-buta-2,3-dienyl-2-[[2-[3-methoxy-2-methoxycarbonyl-2-[[2-[3-methoxy-2-methoxycarbonyl-2-[[2-(3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]methyl]-3-oxopropyl]phenyl]methyl]-3-oxopropyl]phenyl]methyl]propanedioate

dimethyl 2-buta-2,3-dienyl-2-[[2-[3-methoxy-2-methoxycarbonyl-2-[[2-[3-methoxy-2-methoxycarbonyl-2-[[2-(3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]methyl]-3-oxopropyl]phenyl]methyl]-3-oxopropyl]phenyl]methyl]propanedioate (PubChem CID 102496440) has the molecular formula C48H54O16 and a molecular weight of 886.94 g/mol. Its IUPAC name is dimethyl 2-buta-2,3-dienyl-2-[[2-[3-methoxy-2-methoxycarbonyl-2-[[2-[3-methoxy-2-methoxycarbonyl-2-[[2-(3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]methyl]-3-oxopropyl]phenyl]methyl]-3-oxopropyl]phenyl]methyl]propanedioate.

Molecular Properties

• Compound Name: dimethyl 2-buta-2,3-dienyl-2-[[2-[3-methoxy-2-methoxycarbonyl-2-[[2-[3-methoxy-2-methoxycarbonyl-2-[[2-(3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]methyl]-3-oxopropyl]phenyl]methyl]-3-oxopropyl]phenyl]methyl]propanedioate
• PubChem CID: 102496440
• Molecular Formula: C48H54O16
• Molecular Weight: 886.94 g/mol
• Exact Mass: 886.34
• IUPAC Name: dimethyl 2-buta-2,3-dienyl-2-[[2-[3-methoxy-2-methoxycarbonyl-2-[[2-[3-methoxy-2-methoxycarbonyl-2-[[2-(3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]methyl]-3-oxopropyl]phenyl]methyl]-3-oxopropyl]phenyl]methyl]propanedioate
• SMILES: C=C=CCC(Cc1ccccc1CC(Cc1ccccc1CC(Cc1ccccc1CC(C(=O)OC)C(=O)OC)(C(=O)OC)C(=O)OC)(C(=O)OC)C(=O)OC)(C(=O)OC)C(=O)OC
• InChI: InChI=1S/C48H54O16/c1-10-11-24-46(40(51)59-4,41(52)60-5)26-33-20-14-15-21-34(33)28-48(44(55)63-8,45(56)64-9)30-36-23-17-16-22-35(36)29-47(42(53)61-6,43(54)62-7)27-32-19-13-12-18-31(32)25-37(38(49)57-2)39(50)58-3/h11-23,37H,1,24-30H2,2-9H3
• InChIKey: YQPRUEUYJYXEBL-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 210.40 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.94
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-buta-2,3-dienyl-2-[[2-[3-methoxy-2-methoxycarbonyl-2-[[2-[3-methoxy-2-methoxycarbonyl-2-[[2-(3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]methyl]-3-oxopropyl]phenyl]methyl]-3-oxopropyl]phenyl]methyl]propanedioate?

The IUPAC name of dimethyl 2-buta-2,3-dienyl-2-[[2-[3-methoxy-2-methoxycarbonyl-2-[[2-[3-methoxy-2-methoxycarbonyl-2-[[2-(3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]methyl]-3-oxopropyl]phenyl]methyl]-3-oxopropyl]phenyl]methyl]propanedioate (CID 102496440) is dimethyl 2-buta-2,3-dienyl-2-[[2-[3-methoxy-2-methoxycarbonyl-2-[[2-[3-methoxy-2-methoxycarbonyl-2-[[2-(3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]methyl]-3-oxopropyl]phenyl]methyl]-3-oxopropyl]phenyl]methyl]propanedioate.

What is the SMILES notation for dimethyl 2-buta-2,3-dienyl-2-[[2-[3-methoxy-2-methoxycarbonyl-2-[[2-[3-methoxy-2-methoxycarbonyl-2-[[2-(3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]methyl]-3-oxopropyl]phenyl]methyl]-3-oxopropyl]phenyl]methyl]propanedioate?

The canonical SMILES for dimethyl 2-buta-2,3-dienyl-2-[[2-[3-methoxy-2-methoxycarbonyl-2-[[2-[3-methoxy-2-methoxycarbonyl-2-[[2-(3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]methyl]-3-oxopropyl]phenyl]methyl]-3-oxopropyl]phenyl]methyl]propanedioate is C=C=CCC(Cc1ccccc1CC(Cc1ccccc1CC(Cc1ccccc1CC(C(=O)OC)C(=O)OC)(C(=O)OC)C(=O)OC)(C(=O)OC)C(=O)OC)(C(=O)OC)C(=O)OC.

What is the InChIKey of dimethyl 2-buta-2,3-dienyl-2-[[2-[3-methoxy-2-methoxycarbonyl-2-[[2-[3-methoxy-2-methoxycarbonyl-2-[[2-(3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]methyl]-3-oxopropyl]phenyl]methyl]-3-oxopropyl]phenyl]methyl]propanedioate?

The InChIKey is YQPRUEUYJYXEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54O16/c1-10-11-24-46(40(51)59-4,41(52)60-5)26-33-20-14-15-21-34(33)28-48(44(55)63-8,45(56)64-9)30-36-23-17-16-22-35(36)29-47(42(53)61-6,43(54)62-7)27-32-19-13-12-18-31(32)25-37(38(49)57-2)39(50)58-3/h11-23,37H,1,24-30H2,2-9H3.

What are the key properties of dimethyl 2-buta-2,3-dienyl-2-[[2-[3-methoxy-2-methoxycarbonyl-2-[[2-[3-methoxy-2-methoxycarbonyl-2-[[2-(3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]methyl]-3-oxopropyl]phenyl]methyl]-3-oxopropyl]phenyl]methyl]propanedioate?

dimethyl 2-buta-2,3-dienyl-2-[[2-[3-methoxy-2-methoxycarbonyl-2-[[2-[3-methoxy-2-methoxycarbonyl-2-[[2-(3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]methyl]-3-oxopropyl]phenyl]methyl]-3-oxopropyl]phenyl]methyl]propanedioate has a molecular weight of 886.94 g/mol, XLogP of 4.03, 22 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-buta-2,3-dienyl-2-[[2-[3-methoxy-2-methoxycarbonyl-2-[[2-[3-methoxy-2-methoxycarbonyl-2-[[2-(3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]methyl]-3-oxopropyl]phenyl]methyl]-3-oxopropyl]phenyl]methyl]propanedioate is sourced from PubChem (CID 102496440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).