[(1R,4S,5S,6R,8S,9R,10S,12R,13R)-10-[(E)-3-(4-methoxyphenyl)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-(4-methoxyphenyl)prop-2-enoate

C35H40O10 — CID 127026361

About [(1R,4S,5S,6R,8S,9R,10S,12R,13R)-10-[(E)-3-(4-methoxyphenyl)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-(4-methoxyphenyl)prop-2-enoate

[(1R,4S,5S,6R,8S,9R,10S,12R,13R)-10-[(E)-3-(4-methoxyphenyl)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-(4-methoxyphenyl)prop-2-enoate (PubChem CID 127026361) has the molecular formula C35H40O10 and a molecular weight of 620.70 g/mol. Its IUPAC name is [(1R,4S,5S,6R,8S,9R,10S,12R,13R)-10-[(E)-3-(4-methoxyphenyl)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-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(1R,4S,5S,6R,8S,9R,10S,12R,13R)-10-[(E)-3-(4-methoxyphenyl)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-(4-methoxyphenyl)prop-2-enoate
• PubChem CID: 127026361
• Molecular Formula: C35H40O10
• Molecular Weight: 620.70 g/mol
• Exact Mass: 620.26
• IUPAC Name: [(1R,4S,5S,6R,8S,9R,10S,12R,13R)-10-[(E)-3-(4-methoxyphenyl)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-(4-methoxyphenyl)prop-2-enoate
• SMILES: COc1ccc(/C=C/C(=O)O[C@@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)[C@H](OC(=O)/C=C/c6ccc(OC)cc6)C[C@@H]([C@H]2C)[C@@]35OO4)cc1
• InChI: InChI=1S/C35H40O10/c1-21-27-18-19-34(3)43-33-35(27,45-44-34)28(20-29(21)40-30(36)16-10-23-6-12-25(38-4)13-7-23)22(2)32(42-33)41-31(37)17-11-24-8-14-26(39-5)15-9-24/h6-17,21-22,27-29,32-33H,18-20H2,1-5H3/b16-10+,17-11+/t21-,22+,27-,28-,29+,32+,33+,34+,35+/m0/s1
• InChIKey: VYBQYGPDNHHZKI-ZDSXVKLSSA-N
• XLogP: 5.70
• TPSA: 107.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.70
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-(4-methoxyphenyl)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-(4-methoxyphenyl)prop-2-enoate?

The IUPAC name of [(1R,4S,5S,6R,8S,9R,10S,12R,13R)-10-[(E)-3-(4-methoxyphenyl)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-(4-methoxyphenyl)prop-2-enoate (CID 127026361) is [(1R,4S,5S,6R,8S,9R,10S,12R,13R)-10-[(E)-3-(4-methoxyphenyl)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-(4-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [(1R,4S,5S,6R,8S,9R,10S,12R,13R)-10-[(E)-3-(4-methoxyphenyl)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-(4-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [(1R,4S,5S,6R,8S,9R,10S,12R,13R)-10-[(E)-3-(4-methoxyphenyl)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-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)O[C@@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)[C@H](OC(=O)/C=C/c6ccc(OC)cc6)C[C@@H]([C@H]2C)[C@@]35OO4)cc1.

What is the InChIKey of [(1R,4S,5S,6R,8S,9R,10S,12R,13R)-10-[(E)-3-(4-methoxyphenyl)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-(4-methoxyphenyl)prop-2-enoate?

The InChIKey is VYBQYGPDNHHZKI-ZDSXVKLSSA-N. The full InChI is InChI=1S/C35H40O10/c1-21-27-18-19-34(3)43-33-35(27,45-44-34)28(20-29(21)40-30(36)16-10-23-6-12-25(38-4)13-7-23)22(2)32(42-33)41-31(37)17-11-24-8-14-26(39-5)15-9-24/h6-17,21-22,27-29,32-33H,18-20H2,1-5H3/b16-10+,17-11+/t21-,22+,27-,28-,29+,32+,33+,34+,35+/m0/s1.

What are the key properties of [(1R,4S,5S,6R,8S,9R,10S,12R,13R)-10-[(E)-3-(4-methoxyphenyl)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-(4-methoxyphenyl)prop-2-enoate?

[(1R,4S,5S,6R,8S,9R,10S,12R,13R)-10-[(E)-3-(4-methoxyphenyl)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-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 620.70 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4S,5S,6R,8S,9R,10S,12R,13R)-10-[(E)-3-(4-methoxyphenyl)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-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 127026361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).