[(1R,4S,5S,6R,8S,9R,10S,12R,13R)-10-[(E)-3-(3-chlorophenyl)prop-2-enoyl]oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] (E)-3-(3-chlorophenyl)prop-2-enoate

C33H34Cl2O8 — CID 127036210

About [(1R,4S,5S,6R,8S,9R,10S,12R,13R)-10-[(E)-3-(3-chlorophenyl)prop-2-enoyl]oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] (E)-3-(3-chlorophenyl)prop-2-enoate

[(1R,4S,5S,6R,8S,9R,10S,12R,13R)-10-[(E)-3-(3-chlorophenyl)prop-2-enoyl]oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] (E)-3-(3-chlorophenyl)prop-2-enoate (PubChem CID 127036210) has the molecular formula C33H34Cl2O8 and a molecular weight of 629.53 g/mol. Its IUPAC name is [(1R,4S,5S,6R,8S,9R,10S,12R,13R)-10-[(E)-3-(3-chlorophenyl)prop-2-enoyl]oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] (E)-3-(3-chlorophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(1R,4S,5S,6R,8S,9R,10S,12R,13R)-10-[(E)-3-(3-chlorophenyl)prop-2-enoyl]oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] (E)-3-(3-chlorophenyl)prop-2-enoate
• PubChem CID: 127036210
• Molecular Formula: C33H34Cl2O8
• Molecular Weight: 629.53 g/mol
• Exact Mass: 628.16
• IUPAC Name: [(1R,4S,5S,6R,8S,9R,10S,12R,13R)-10-[(E)-3-(3-chlorophenyl)prop-2-enoyl]oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] (E)-3-(3-chlorophenyl)prop-2-enoate
• SMILES: C[C@@H]1[C@H](OC(=O)/C=C/c2cccc(Cl)c2)C[C@H]2[C@@H](C)[C@H](OC(=O)/C=C/c3cccc(Cl)c3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
• InChI: InChI=1S/C33H34Cl2O8/c1-19-25-14-15-32(3)41-31-33(25,43-42-32)26(18-27(19)38-28(36)12-10-21-6-4-8-23(34)16-21)20(2)30(40-31)39-29(37)13-11-22-7-5-9-24(35)17-22/h4-13,16-17,19-20,25-27,30-31H,14-15,18H2,1-3H3/b12-10+,13-11+/t19-,20+,25-,26-,27+,30+,31+,32+,33+/m0/s1
• InChIKey: UZDDQSZTWMVPQL-SQGTZUKSSA-N
• XLogP: 6.99
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.53
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 [(1R,4S,5S,6R,8S,9R,10S,12R,13R)-10-[(E)-3-(3-chlorophenyl)prop-2-enoyl]oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] (E)-3-(3-chlorophenyl)prop-2-enoate?

The IUPAC name of [(1R,4S,5S,6R,8S,9R,10S,12R,13R)-10-[(E)-3-(3-chlorophenyl)prop-2-enoyl]oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] (E)-3-(3-chlorophenyl)prop-2-enoate (CID 127036210) is [(1R,4S,5S,6R,8S,9R,10S,12R,13R)-10-[(E)-3-(3-chlorophenyl)prop-2-enoyl]oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] (E)-3-(3-chlorophenyl)prop-2-enoate.

What is the SMILES notation for [(1R,4S,5S,6R,8S,9R,10S,12R,13R)-10-[(E)-3-(3-chlorophenyl)prop-2-enoyl]oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] (E)-3-(3-chlorophenyl)prop-2-enoate?

The canonical SMILES for [(1R,4S,5S,6R,8S,9R,10S,12R,13R)-10-[(E)-3-(3-chlorophenyl)prop-2-enoyl]oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] (E)-3-(3-chlorophenyl)prop-2-enoate is C[C@@H]1[C@H](OC(=O)/C=C/c2cccc(Cl)c2)C[C@H]2[C@@H](C)[C@H](OC(=O)/C=C/c3cccc(Cl)c3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4.

What is the InChIKey of [(1R,4S,5S,6R,8S,9R,10S,12R,13R)-10-[(E)-3-(3-chlorophenyl)prop-2-enoyl]oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] (E)-3-(3-chlorophenyl)prop-2-enoate?

The InChIKey is UZDDQSZTWMVPQL-SQGTZUKSSA-N. The full InChI is InChI=1S/C33H34Cl2O8/c1-19-25-14-15-32(3)41-31-33(25,43-42-32)26(18-27(19)38-28(36)12-10-21-6-4-8-23(34)16-21)20(2)30(40-31)39-29(37)13-11-22-7-5-9-24(35)17-22/h4-13,16-17,19-20,25-27,30-31H,14-15,18H2,1-3H3/b12-10+,13-11+/t19-,20+,25-,26-,27+,30+,31+,32+,33+/m0/s1.

What are the key properties of [(1R,4S,5S,6R,8S,9R,10S,12R,13R)-10-[(E)-3-(3-chlorophenyl)prop-2-enoyl]oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] (E)-3-(3-chlorophenyl)prop-2-enoate?

[(1R,4S,5S,6R,8S,9R,10S,12R,13R)-10-[(E)-3-(3-chlorophenyl)prop-2-enoyl]oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] (E)-3-(3-chlorophenyl)prop-2-enoate has a molecular weight of 629.53 g/mol, XLogP of 6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4S,5S,6R,8S,9R,10S,12R,13R)-10-[(E)-3-(3-chlorophenyl)prop-2-enoyl]oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] (E)-3-(3-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 127036210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).