[2-[[3-methyl-5-oxo-1-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]cyclohex-3-en-1-yl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate

C37H44N2O17 — CID 139340096

About [2-[[3-methyl-5-oxo-1-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]cyclohex-3-en-1-yl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate

[2-[[3-methyl-5-oxo-1-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]cyclohex-3-en-1-yl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate (PubChem CID 139340096) has the molecular formula C37H44N2O17 and a molecular weight of 788.76 g/mol. Its IUPAC name is [2-[[3-methyl-5-oxo-1-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]cyclohex-3-en-1-yl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate.

Molecular Properties

• Compound Name: [2-[[3-methyl-5-oxo-1-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]cyclohex-3-en-1-yl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
• PubChem CID: 139340096
• Molecular Formula: C37H44N2O17
• Molecular Weight: 788.76 g/mol
• Exact Mass: 788.26
• IUPAC Name: [2-[[3-methyl-5-oxo-1-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]cyclohex-3-en-1-yl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
• SMILES: C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)NC1(NC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)CC(=O)C=C(C)C1
• InChI: InChI=1S/C37H44N2O17/c1-8-27(41)49-17-35(18-50-28(42)9-2,19-51-29(43)10-3)23-55-33(47)38-37(15-25(7)14-26(40)16-37)39-34(48)56-24-36(20-52-30(44)11-4,21-53-31(45)12-5)22-54-32(46)13-6/h8-14H,1-6,15-24H2,7H3,(H,38,47)(H,39,48)
• InChIKey: BCDSMMLJQBVYSZ-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 251.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.76
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[3-methyl-5-oxo-1-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]cyclohex-3-en-1-yl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?

The IUPAC name of [2-[[3-methyl-5-oxo-1-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]cyclohex-3-en-1-yl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate (CID 139340096) is [2-[[3-methyl-5-oxo-1-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]cyclohex-3-en-1-yl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate.

What is the SMILES notation for [2-[[3-methyl-5-oxo-1-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]cyclohex-3-en-1-yl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?

The canonical SMILES for [2-[[3-methyl-5-oxo-1-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]cyclohex-3-en-1-yl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate is C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)NC1(NC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)CC(=O)C=C(C)C1.

What is the InChIKey of [2-[[3-methyl-5-oxo-1-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]cyclohex-3-en-1-yl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?

The InChIKey is BCDSMMLJQBVYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N2O17/c1-8-27(41)49-17-35(18-50-28(42)9-2,19-51-29(43)10-3)23-55-33(47)38-37(15-25(7)14-26(40)16-37)39-34(48)56-24-36(20-52-30(44)11-4,21-53-31(45)12-5)22-54-32(46)13-6/h8-14H,1-6,15-24H2,7H3,(H,38,47)(H,39,48).

What are the key properties of [2-[[3-methyl-5-oxo-1-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]cyclohex-3-en-1-yl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?

[2-[[3-methyl-5-oxo-1-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]cyclohex-3-en-1-yl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate has a molecular weight of 788.76 g/mol, XLogP of 1.79, 24 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-methyl-5-oxo-1-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]cyclohex-3-en-1-yl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate is sourced from PubChem (CID 139340096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).