[(1S,5S,6S,7R,8S,9R,12R)-5-acetyloxy-12-(2-chloroacetyl)oxy-6,10,10-trimethyl-2-methylidene-8-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate

C35H37ClO9 — CID 127032038

About [(1S,5S,6S,7R,8S,9R,12R)-5-acetyloxy-12-(2-chloroacetyl)oxy-6,10,10-trimethyl-2-methylidene-8-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate

[(1S,5S,6S,7R,8S,9R,12R)-5-acetyloxy-12-(2-chloroacetyl)oxy-6,10,10-trimethyl-2-methylidene-8-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate (PubChem CID 127032038) has the molecular formula C35H37ClO9 and a molecular weight of 637.13 g/mol. Its IUPAC name is [(1S,5S,6S,7R,8S,9R,12R)-5-acetyloxy-12-(2-chloroacetyl)oxy-6,10,10-trimethyl-2-methylidene-8-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,5S,6S,7R,8S,9R,12R)-5-acetyloxy-12-(2-chloroacetyl)oxy-6,10,10-trimethyl-2-methylidene-8-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
• PubChem CID: 127032038
• Molecular Formula: C35H37ClO9
• Molecular Weight: 637.13 g/mol
• Exact Mass: 636.21
• IUPAC Name: [(1S,5S,6S,7R,8S,9R,12R)-5-acetyloxy-12-(2-chloroacetyl)oxy-6,10,10-trimethyl-2-methylidene-8-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
• SMILES: C=C1CC[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)/C=C/c3ccccc3)[C@@H]3[C@@H](OC(=O)CCl)[C@]12OC3(C)C
• InChI: InChI=1S/C35H37ClO9/c1-21-16-18-25(41-22(2)37)34(5)31(44-32(40)24-14-10-7-11-15-24)29(42-26(38)19-17-23-12-8-6-9-13-23)28-30(43-27(39)20-36)35(21,34)45-33(28,3)4/h6-15,17,19,25,28-31H,1,16,18,20H2,2-5H3/b19-17+/t25-,28+,29-,30+,31-,34-,35+/m0/s1
• InChIKey: JOQCMLSYCIBRET-OYZRQYOXSA-N
• XLogP: 5.45
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.13
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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,5S,6S,7R,8S,9R,12R)-5-acetyloxy-12-(2-chloroacetyl)oxy-6,10,10-trimethyl-2-methylidene-8-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?

The IUPAC name of [(1S,5S,6S,7R,8S,9R,12R)-5-acetyloxy-12-(2-chloroacetyl)oxy-6,10,10-trimethyl-2-methylidene-8-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate (CID 127032038) is [(1S,5S,6S,7R,8S,9R,12R)-5-acetyloxy-12-(2-chloroacetyl)oxy-6,10,10-trimethyl-2-methylidene-8-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate.

What is the SMILES notation for [(1S,5S,6S,7R,8S,9R,12R)-5-acetyloxy-12-(2-chloroacetyl)oxy-6,10,10-trimethyl-2-methylidene-8-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?

The canonical SMILES for [(1S,5S,6S,7R,8S,9R,12R)-5-acetyloxy-12-(2-chloroacetyl)oxy-6,10,10-trimethyl-2-methylidene-8-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate is C=C1CC[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)/C=C/c3ccccc3)[C@@H]3[C@@H](OC(=O)CCl)[C@]12OC3(C)C.

What is the InChIKey of [(1S,5S,6S,7R,8S,9R,12R)-5-acetyloxy-12-(2-chloroacetyl)oxy-6,10,10-trimethyl-2-methylidene-8-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?

The InChIKey is JOQCMLSYCIBRET-OYZRQYOXSA-N. The full InChI is InChI=1S/C35H37ClO9/c1-21-16-18-25(41-22(2)37)34(5)31(44-32(40)24-14-10-7-11-15-24)29(42-26(38)19-17-23-12-8-6-9-13-23)28-30(43-27(39)20-36)35(21,34)45-33(28,3)4/h6-15,17,19,25,28-31H,1,16,18,20H2,2-5H3/b19-17+/t25-,28+,29-,30+,31-,34-,35+/m0/s1.

What are the key properties of [(1S,5S,6S,7R,8S,9R,12R)-5-acetyloxy-12-(2-chloroacetyl)oxy-6,10,10-trimethyl-2-methylidene-8-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?

[(1S,5S,6S,7R,8S,9R,12R)-5-acetyloxy-12-(2-chloroacetyl)oxy-6,10,10-trimethyl-2-methylidene-8-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate has a molecular weight of 637.13 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5S,6S,7R,8S,9R,12R)-5-acetyloxy-12-(2-chloroacetyl)oxy-6,10,10-trimethyl-2-methylidene-8-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate is sourced from PubChem (CID 127032038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).