[(1S,2R,7S,8R,10R)-10-acetyloxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] (E)-3-phenylprop-2-enoate;[(1S,2R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-10-yl] (2R)-2-hydroxypropanoate;[(1S,2R,7S,8R,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] 2-phenylcyclopropane-1-carboxylate;[(1S,2R,7S,8R,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] (E)-3-phenylprop-2-enoate

C106H132O23 — CID 158061763

About [(1S,2R,7S,8R,10R)-10-acetyloxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] (E)-3-phenylprop-2-enoate;[(1S,2R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-10-yl] (2R)-2-hydroxypropanoate;[(1S,2R,7S,8R,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] 2-phenylcyclopropane-1-carboxylate;[(1S,2R,7S,8R,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] (E)-3-phenylprop-2-enoate

[(1S,2R,7S,8R,10R)-10-acetyloxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] (E)-3-phenylprop-2-enoate;[(1S,2R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-10-yl] (2R)-2-hydroxypropanoate;[(1S,2R,7S,8R,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] 2-phenylcyclopropane-1-carboxylate;[(1S,2R,7S,8R,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] (E)-3-phenylprop-2-enoate (PubChem CID 158061763) has the molecular formula C106H132O23 and a molecular weight of 1774.20 g/mol. Its IUPAC name is [(1S,2R,7S,8R,10R)-10-acetyloxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] (E)-3-phenylprop-2-enoate;[(1S,2R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-10-yl] (2R)-2-hydroxypropanoate;[(1S,2R,7S,8R,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] 2-phenylcyclopropane-1-carboxylate;[(1S,2R,7S,8R,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [(1S,2R,7S,8R,10R)-10-acetyloxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] (E)-3-phenylprop-2-enoate;[(1S,2R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-10-yl] (2R)-2-hydroxypropanoate;[(1S,2R,7S,8R,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] 2-phenylcyclopropane-1-carboxylate;[(1S,2R,7S,8R,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] (E)-3-phenylprop-2-enoate
• PubChem CID: 158061763
• Molecular Formula: C106H132O23
• Molecular Weight: 1774.20 g/mol
• Exact Mass: 1772.92
• IUPAC Name: [(1S,2R,7S,8R,10R)-10-acetyloxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] (E)-3-phenylprop-2-enoate;[(1S,2R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-10-yl] (2R)-2-hydroxypropanoate;[(1S,2R,7S,8R,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] 2-phenylcyclopropane-1-carboxylate;[(1S,2R,7S,8R,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] (E)-3-phenylprop-2-enoate
• SMILES: CC(=O)O[C@@H]1C[C@]2(C(C)C)O[C@@]1(C)[C@@H]1CCC(C)=C1[C@@H]2OC(=O)/C=C/c1ccccc1.CC1=C2[C@@H](CC1)[C@]1(C)O[C@@](C(C)C)(C[C@H]1OC(=O)CO)[C@H]2OC(=O)/C=C/c1ccccc1.CC1=C2[C@@H](CC1)[C@]1(C)O[C@@](C(C)C)(C[C@H]1OC(=O)CO)[C@H]2OC(=O)C1CC1c1ccccc1.CC1=C2[C@@H](CC1)[C@]1(C)O[C@@](C(C)C)(C[C@H]1OC(=O)[C@@H](C)O)[C@H]2OC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/2C27H34O6.C26H32O6.C26H32O5/c1-15(2)27-13-21(31-22(29)14-28)26(4,33-27)20-11-10-16(3)23(20)24(27)32-25(30)19-12-18(19)17-8-6-5-7-9-17;1-16(2)27-15-21(31-25(30)18(4)28)26(5,33-27)20-13-11-17(3)23(20)24(27)32-22(29)14-12-19-9-7-6-8-10-19;1-16(2)26-14-20(30-22(29)15-27)25(4,32-26)19-12-10-17(3)23(19)24(26)31-21(28)13-11-18-8-6-5-7-9-18;1-16(2)26-15-21(29-18(4)27)25(5,31-26)20-13-11-17(3)23(20)24(26)30-22(28)14-12-19-9-7-6-8-10-19/h5-9,15,18-21,24,28H,10-14H2,1-4H3;6-10,12,14,16,18,20-21,24,28H,11,13,15H2,1-5H3;5-9,11,13,16,19-20,24,27H,10,12,14-15H2,1-4H3;6-10,12,14,16,20-21,24H,11,13,15H2,1-5H3/b;14-12+;13-11+;14-12+/t18?,19?,20-,21-,24+,26+,27-;18-,20-,21-,24+,26+,27-;19-,20-,24+,25+,26-;20-,21-,24+,25+,26-/m1111/s1
• InChIKey: FKSUMAZCUVNLBD-JLNUPPGESA-N
• XLogP: 16.82
• TPSA: 308.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1774.20
LogP ≤ 5	16.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,7S,8R,10R)-10-acetyloxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] (E)-3-phenylprop-2-enoate;[(1S,2R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-10-yl] (2R)-2-hydroxypropanoate;[(1S,2R,7S,8R,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] 2-phenylcyclopropane-1-carboxylate;[(1S,2R,7S,8R,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] (E)-3-phenylprop-2-enoate?

The IUPAC name of [(1S,2R,7S,8R,10R)-10-acetyloxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] (E)-3-phenylprop-2-enoate;[(1S,2R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-10-yl] (2R)-2-hydroxypropanoate;[(1S,2R,7S,8R,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] 2-phenylcyclopropane-1-carboxylate;[(1S,2R,7S,8R,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] (E)-3-phenylprop-2-enoate (CID 158061763) is [(1S,2R,7S,8R,10R)-10-acetyloxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] (E)-3-phenylprop-2-enoate;[(1S,2R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-10-yl] (2R)-2-hydroxypropanoate;[(1S,2R,7S,8R,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] 2-phenylcyclopropane-1-carboxylate;[(1S,2R,7S,8R,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] (E)-3-phenylprop-2-enoate.

What is the SMILES notation for [(1S,2R,7S,8R,10R)-10-acetyloxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] (E)-3-phenylprop-2-enoate;[(1S,2R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-10-yl] (2R)-2-hydroxypropanoate;[(1S,2R,7S,8R,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] 2-phenylcyclopropane-1-carboxylate;[(1S,2R,7S,8R,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] (E)-3-phenylprop-2-enoate?

The canonical SMILES for [(1S,2R,7S,8R,10R)-10-acetyloxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] (E)-3-phenylprop-2-enoate;[(1S,2R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-10-yl] (2R)-2-hydroxypropanoate;[(1S,2R,7S,8R,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] 2-phenylcyclopropane-1-carboxylate;[(1S,2R,7S,8R,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] (E)-3-phenylprop-2-enoate is CC(=O)O[C@@H]1C[C@]2(C(C)C)O[C@@]1(C)[C@@H]1CCC(C)=C1[C@@H]2OC(=O)/C=C/c1ccccc1.CC1=C2[C@@H](CC1)[C@]1(C)O[C@@](C(C)C)(C[C@H]1OC(=O)CO)[C@H]2OC(=O)/C=C/c1ccccc1.CC1=C2[C@@H](CC1)[C@]1(C)O[C@@](C(C)C)(C[C@H]1OC(=O)CO)[C@H]2OC(=O)C1CC1c1ccccc1.CC1=C2[C@@H](CC1)[C@]1(C)O[C@@](C(C)C)(C[C@H]1OC(=O)[C@@H](C)O)[C@H]2OC(=O)/C=C/c1ccccc1.

What is the InChIKey of [(1S,2R,7S,8R,10R)-10-acetyloxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] (E)-3-phenylprop-2-enoate;[(1S,2R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-10-yl] (2R)-2-hydroxypropanoate;[(1S,2R,7S,8R,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] 2-phenylcyclopropane-1-carboxylate;[(1S,2R,7S,8R,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] (E)-3-phenylprop-2-enoate?

The InChIKey is FKSUMAZCUVNLBD-JLNUPPGESA-N. The full InChI is InChI=1S/2C27H34O6.C26H32O6.C26H32O5/c1-15(2)27-13-21(31-22(29)14-28)26(4,33-27)20-11-10-16(3)23(20)24(27)32-25(30)19-12-18(19)17-8-6-5-7-9-17;1-16(2)27-15-21(31-25(30)18(4)28)26(5,33-27)20-13-11-17(3)23(20)24(27)32-22(29)14-12-19-9-7-6-8-10-19;1-16(2)26-14-20(30-22(29)15-27)25(4,32-26)19-12-10-17(3)23(19)24(26)31-21(28)13-11-18-8-6-5-7-9-18;1-16(2)26-15-21(29-18(4)27)25(5,31-26)20-13-11-17(3)23(20)24(26)30-22(28)14-12-19-9-7-6-8-10-19/h5-9,15,18-21,24,28H,10-14H2,1-4H3;6-10,12,14,16,18,20-21,24,28H,11,13,15H2,1-5H3;5-9,11,13,16,19-20,24,27H,10,12,14-15H2,1-4H3;6-10,12,14,16,20-21,24H,11,13,15H2,1-5H3/b;14-12+;13-11+;14-12+/t18?,19?,20-,21-,24+,26+,27-;18-,20-,21-,24+,26+,27-;19-,20-,24+,25+,26-;20-,21-,24+,25+,26-/m1111/s1.

What are the key properties of [(1S,2R,7S,8R,10R)-10-acetyloxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] (E)-3-phenylprop-2-enoate;[(1S,2R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-10-yl] (2R)-2-hydroxypropanoate;[(1S,2R,7S,8R,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] 2-phenylcyclopropane-1-carboxylate;[(1S,2R,7S,8R,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] (E)-3-phenylprop-2-enoate?

[(1S,2R,7S,8R,10R)-10-acetyloxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] (E)-3-phenylprop-2-enoate;[(1S,2R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-10-yl] (2R)-2-hydroxypropanoate;[(1S,2R,7S,8R,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] 2-phenylcyclopropane-1-carboxylate;[(1S,2R,7S,8R,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 1774.20 g/mol, XLogP of 16.82, 23 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,7S,8R,10R)-10-acetyloxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] (E)-3-phenylprop-2-enoate;[(1S,2R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-10-yl] (2R)-2-hydroxypropanoate;[(1S,2R,7S,8R,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] 2-phenylcyclopropane-1-carboxylate;[(1S,2R,7S,8R,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 158061763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).