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

C33H38O7 — CID 44593483

IUPAC[(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-2,6,10,10-tetramethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
SMILESCC(=O)O[C@H]1CC[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C33H38O7/c1-21-16-18-26(37-22(2)34)32(5)27(38-30(36)24-14-10-7-11-15-24)20-25-29(33(21,32)40-31(25,3)4)39-28(35)19-17-23-12-8-6-9-13-23/h6-15,17,19,21,25-27,29H,16,18,20H2,1-5H3/b19-17+/t21-,25-,26+,27+,29-,32+,33-/m1/s1
InChIKeyHYPWFAUBYBMXNJ-DMRFDBRWSA-N
MW546.66 g/mol
LogP5.77
Rot. Bonds6

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

[(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-2,6,10,10-tetramethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate (PubChem CID 44593483) has the molecular formula C33H38O7 and a molecular weight of 546.66 g/mol. Its IUPAC name is [(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-2,6,10,10-tetramethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate.

Molecular Properties

Compound Name[(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-2,6,10,10-tetramethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
PubChem CID44593483
Molecular FormulaC33H38O7
Molecular Weight546.66 g/mol
Exact Mass546.26
IUPAC Name[(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-2,6,10,10-tetramethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
SMILESCC(=O)O[C@H]1CC[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C33H38O7/c1-21-16-18-26(37-22(2)34)32(5)27(38-30(36)24-14-10-7-11-15-24)20-25-29(33(21,32)40-31(25,3)4)39-28(35)19-17-23-12-8-6-9-13-23/h6-15,17,19,21,25-27,29H,16,18,20H2,1-5H3/b19-17+/t21-,25-,26+,27+,29-,32+,33-/m1/s1
InChIKeyHYPWFAUBYBMXNJ-DMRFDBRWSA-N
XLogP5.77
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.66
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-2,6,10,10-tetramethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-2,6,10,10-tetramethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?
The IUPAC name of [(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-2,6,10,10-tetramethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate (CID 44593483) is [(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-2,6,10,10-tetramethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate.
What is the SMILES notation for [(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-2,6,10,10-tetramethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?
The canonical SMILES for [(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-2,6,10,10-tetramethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate is CC(=O)O[C@H]1CC[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC(=O)/C=C/c1ccccc1.
What is the InChIKey of [(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-2,6,10,10-tetramethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?
The InChIKey is HYPWFAUBYBMXNJ-DMRFDBRWSA-N. The full InChI is InChI=1S/C33H38O7/c1-21-16-18-26(37-22(2)34)32(5)27(38-30(36)24-14-10-7-11-15-24)20-25-29(33(21,32)40-31(25,3)4)39-28(35)19-17-23-12-8-6-9-13-23/h6-15,17,19,21,25-27,29H,16,18,20H2,1-5H3/b19-17+/t21-,25-,26+,27+,29-,32+,33-/m1/s1.
What are the key properties of [(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-2,6,10,10-tetramethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?
[(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-2,6,10,10-tetramethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate has a molecular weight of 546.66 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-2,6,10,10-tetramethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate is sourced from PubChem (CID 44593483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).