[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoate

C31H34O7 — CID 118726419

About [(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoate

[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoate (PubChem CID 118726419) has the molecular formula C31H34O7 and a molecular weight of 518.61 g/mol. Its IUPAC name is [(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoate.

Molecular Properties

• Compound Name: [(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoate
• PubChem CID: 118726419
• Molecular Formula: C31H34O7
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.23
• IUPAC Name: [(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoate
• SMILES: C[C@@H]1CC[C@H]2[C@@H](C)C(OC(=O)c3ccc(/C=C/C(=O)c4ccccc4)cc3)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
• InChI: InChI=1S/C31H34O7/c1-19-9-15-25-20(2)28(35-29-31(25)24(19)17-18-30(3,36-29)37-38-31)34-27(33)23-13-10-21(11-14-23)12-16-26(32)22-7-5-4-6-8-22/h4-8,10-14,16,19-20,24-25,28-29H,9,15,17-18H2,1-3H3/b16-12+/t19-,20-,24+,25+,28?,29-,30+,31-/m1/s1
• InChIKey: WZCIEEUVEQPKRJ-FUSSOGGASA-N
• XLogP: 5.95
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoate?

The IUPAC name of [(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoate (CID 118726419) is [(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoate.

What is the SMILES notation for [(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoate?

The canonical SMILES for [(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoate is C[C@@H]1CC[C@H]2[C@@H](C)C(OC(=O)c3ccc(/C=C/C(=O)c4ccccc4)cc3)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4.

What is the InChIKey of [(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoate?

The InChIKey is WZCIEEUVEQPKRJ-FUSSOGGASA-N. The full InChI is InChI=1S/C31H34O7/c1-19-9-15-25-20(2)28(35-29-31(25)24(19)17-18-30(3,36-29)37-38-31)34-27(33)23-13-10-21(11-14-23)12-16-26(32)22-7-5-4-6-8-22/h4-8,10-14,16,19-20,24-25,28-29H,9,15,17-18H2,1-3H3/b16-12+/t19-,20-,24+,25+,28?,29-,30+,31-/m1/s1.

What are the key properties of [(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoate?

[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoate has a molecular weight of 518.61 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoate is sourced from PubChem (CID 118726419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).