[(1S,2R,5R,6R,7S,9R,12S)-12-acetyloxy-2-hydroxy-5-(2-hydroxyacetyl)oxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (Z)-3-phenylprop-2-enoate

C28H36O9 — CID 162904169

About [(1S,2R,5R,6R,7S,9R,12S)-12-acetyloxy-2-hydroxy-5-(2-hydroxyacetyl)oxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (Z)-3-phenylprop-2-enoate

[(1S,2R,5R,6R,7S,9R,12S)-12-acetyloxy-2-hydroxy-5-(2-hydroxyacetyl)oxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (Z)-3-phenylprop-2-enoate (PubChem CID 162904169) has the molecular formula C28H36O9 and a molecular weight of 516.59 g/mol. Its IUPAC name is [(1S,2R,5R,6R,7S,9R,12S)-12-acetyloxy-2-hydroxy-5-(2-hydroxyacetyl)oxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (Z)-3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [(1S,2R,5R,6R,7S,9R,12S)-12-acetyloxy-2-hydroxy-5-(2-hydroxyacetyl)oxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (Z)-3-phenylprop-2-enoate
• PubChem CID: 162904169
• Molecular Formula: C28H36O9
• Molecular Weight: 516.59 g/mol
• Exact Mass: 516.24
• IUPAC Name: [(1S,2R,5R,6R,7S,9R,12S)-12-acetyloxy-2-hydroxy-5-(2-hydroxyacetyl)oxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (Z)-3-phenylprop-2-enoate
• SMILES: CC(=O)O[C@H]1[C@H]2C[C@H](OC(=O)/C=C\c3ccccc3)[C@@]3(C)[C@H](OC(=O)CO)CC[C@@](C)(O)[C@@]13OC2(C)C
• InChI: InChI=1S/C28H36O9/c1-17(30)34-24-19-15-21(36-22(31)12-11-18-9-7-6-8-10-18)27(5)20(35-23(32)16-29)13-14-26(4,33)28(24,27)37-25(19,2)3/h6-12,19-21,24,29,33H,13-16H2,1-5H3/b12-11-/t19-,20-,21+,24+,26-,27-,28+/m1/s1
• InChIKey: ZBLCWCJBUVYIBX-SQSYVPSMSA-N
• XLogP: 2.57
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.59
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,6R,7S,9R,12S)-12-acetyloxy-2-hydroxy-5-(2-hydroxyacetyl)oxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (Z)-3-phenylprop-2-enoate?

The IUPAC name of [(1S,2R,5R,6R,7S,9R,12S)-12-acetyloxy-2-hydroxy-5-(2-hydroxyacetyl)oxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (Z)-3-phenylprop-2-enoate (CID 162904169) is [(1S,2R,5R,6R,7S,9R,12S)-12-acetyloxy-2-hydroxy-5-(2-hydroxyacetyl)oxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (Z)-3-phenylprop-2-enoate.

What is the SMILES notation for [(1S,2R,5R,6R,7S,9R,12S)-12-acetyloxy-2-hydroxy-5-(2-hydroxyacetyl)oxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (Z)-3-phenylprop-2-enoate?

The canonical SMILES for [(1S,2R,5R,6R,7S,9R,12S)-12-acetyloxy-2-hydroxy-5-(2-hydroxyacetyl)oxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (Z)-3-phenylprop-2-enoate is CC(=O)O[C@H]1[C@H]2C[C@H](OC(=O)/C=C\c3ccccc3)[C@@]3(C)[C@H](OC(=O)CO)CC[C@@](C)(O)[C@@]13OC2(C)C.

What is the InChIKey of [(1S,2R,5R,6R,7S,9R,12S)-12-acetyloxy-2-hydroxy-5-(2-hydroxyacetyl)oxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (Z)-3-phenylprop-2-enoate?

The InChIKey is ZBLCWCJBUVYIBX-SQSYVPSMSA-N. The full InChI is InChI=1S/C28H36O9/c1-17(30)34-24-19-15-21(36-22(31)12-11-18-9-7-6-8-10-18)27(5)20(35-23(32)16-29)13-14-26(4,33)28(24,27)37-25(19,2)3/h6-12,19-21,24,29,33H,13-16H2,1-5H3/b12-11-/t19-,20-,21+,24+,26-,27-,28+/m1/s1.

What are the key properties of [(1S,2R,5R,6R,7S,9R,12S)-12-acetyloxy-2-hydroxy-5-(2-hydroxyacetyl)oxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (Z)-3-phenylprop-2-enoate?

[(1S,2R,5R,6R,7S,9R,12S)-12-acetyloxy-2-hydroxy-5-(2-hydroxyacetyl)oxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (Z)-3-phenylprop-2-enoate has a molecular weight of 516.59 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,5R,6R,7S,9R,12S)-12-acetyloxy-2-hydroxy-5-(2-hydroxyacetyl)oxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (Z)-3-phenylprop-2-enoate is sourced from PubChem (CID 162904169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).