[2-[[4-[[[1-acetyloxy-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propan-2-yl]oxycarbonylamino]methyl]-3,3,4-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate

C38H52N2O16 — CID 138616340

IUPAC[2-[[4-[[[1-acetyloxy-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propan-2-yl]oxycarbonylamino]methyl]-3,3,4-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
SMILESC=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)NC1CCC(C)(CNC(=O)OC(COC(C)=O)(COC(=O)C=C)COC(=O)C=C)C(C)(C)C1
InChIInChI=1S/C38H52N2O16/c1-10-28(42)50-19-37(20-51-29(43)11-2,21-52-30(44)12-3)22-55-34(48)40-27-15-16-36(9,35(7,8)17-27)18-39-33(47)56-38(23-49-26(6)41,24-53-31(45)13-4)25-54-32(46)14-5/h10-14,27H,1-5,15-25H2,6-9H3,(H,39,47)(H,40,48)
InChIKeyFIWGGWZZTQXQKM-UHFFFAOYSA-N
MW792.83 g/mol
LogP2.96
Rot. Bonds23

About [2-[[4-[[[1-acetyloxy-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propan-2-yl]oxycarbonylamino]methyl]-3,3,4-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate

[2-[[4-[[[1-acetyloxy-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propan-2-yl]oxycarbonylamino]methyl]-3,3,4-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate (PubChem CID 138616340) has the molecular formula C38H52N2O16 and a molecular weight of 792.83 g/mol. Its IUPAC name is [2-[[4-[[[1-acetyloxy-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propan-2-yl]oxycarbonylamino]methyl]-3,3,4-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[[4-[[[1-acetyloxy-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propan-2-yl]oxycarbonylamino]methyl]-3,3,4-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
PubChem CID138616340
Molecular FormulaC38H52N2O16
Molecular Weight792.83 g/mol
Exact Mass792.33
IUPAC Name[2-[[4-[[[1-acetyloxy-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propan-2-yl]oxycarbonylamino]methyl]-3,3,4-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
SMILESC=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)NC1CCC(C)(CNC(=O)OC(COC(C)=O)(COC(=O)C=C)COC(=O)C=C)C(C)(C)C1
InChIInChI=1S/C38H52N2O16/c1-10-28(42)50-19-37(20-51-29(43)11-2,21-52-30(44)12-3)22-55-34(48)40-27-15-16-36(9,35(7,8)17-27)18-39-33(47)56-38(23-49-26(6)41,24-53-31(45)13-4)25-54-32(46)14-5/h10-14,27H,1-5,15-25H2,6-9H3,(H,39,47)(H,40,48)
InChIKeyFIWGGWZZTQXQKM-UHFFFAOYSA-N
XLogP2.96
TPSA234.46 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.83
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[[4-[[[1-acetyloxy-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propan-2-yl]oxycarbonylamino]methyl]-3,3,4-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-[[[1-acetyloxy-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propan-2-yl]oxycarbonylamino]methyl]-3,3,4-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?
The IUPAC name of [2-[[4-[[[1-acetyloxy-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propan-2-yl]oxycarbonylamino]methyl]-3,3,4-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate (CID 138616340) is [2-[[4-[[[1-acetyloxy-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propan-2-yl]oxycarbonylamino]methyl]-3,3,4-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate.
What is the SMILES notation for [2-[[4-[[[1-acetyloxy-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propan-2-yl]oxycarbonylamino]methyl]-3,3,4-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?
The canonical SMILES for [2-[[4-[[[1-acetyloxy-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propan-2-yl]oxycarbonylamino]methyl]-3,3,4-trimethylcyclohexyl]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)NC1CCC(C)(CNC(=O)OC(COC(C)=O)(COC(=O)C=C)COC(=O)C=C)C(C)(C)C1.
What is the InChIKey of [2-[[4-[[[1-acetyloxy-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propan-2-yl]oxycarbonylamino]methyl]-3,3,4-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?
The InChIKey is FIWGGWZZTQXQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N2O16/c1-10-28(42)50-19-37(20-51-29(43)11-2,21-52-30(44)12-3)22-55-34(48)40-27-15-16-36(9,35(7,8)17-27)18-39-33(47)56-38(23-49-26(6)41,24-53-31(45)13-4)25-54-32(46)14-5/h10-14,27H,1-5,15-25H2,6-9H3,(H,39,47)(H,40,48).
What are the key properties of [2-[[4-[[[1-acetyloxy-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propan-2-yl]oxycarbonylamino]methyl]-3,3,4-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?
[2-[[4-[[[1-acetyloxy-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propan-2-yl]oxycarbonylamino]methyl]-3,3,4-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate has a molecular weight of 792.83 g/mol, XLogP of 2.96, 23 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[[[1-acetyloxy-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propan-2-yl]oxycarbonylamino]methyl]-3,3,4-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate is sourced from PubChem (CID 138616340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).