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

C38H46O9 — CID 11215912

IUPAC[(1S,2R,5S,6S,7S,8R,9R,12R)-12-acetyloxy-2,6,10,10-tetramethyl-8-(2-methylbutanoyloxy)-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
SMILESCCC(C)C(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@]3(OC2(C)C)[C@H](C)CC[C@H](OC(=O)/C=C/c2ccccc2)[C@@]3(C)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C38H46O9/c1-8-23(2)34(41)45-31-30-32(43-25(4)39)38(47-36(30,5)6)24(3)19-21-28(44-29(40)22-20-26-15-11-9-12-16-26)37(38,7)33(31)46-35(42)27-17-13-10-14-18-27/h9-18,20,22-24,28,30-33H,8,19,21H2,1-7H3/b22-20+/t23?,24-,28+,30-,31-,32-,33-,37+,38-/m1/s1
InChIKeyYNZFPBWLANBKMU-YCRSLCAZSA-N
MW646.78 g/mol
LogP6.34
Rot. Bonds9

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

[(1S,2R,5S,6S,7S,8R,9R,12R)-12-acetyloxy-2,6,10,10-tetramethyl-8-(2-methylbutanoyloxy)-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate (PubChem CID 11215912) has the molecular formula C38H46O9 and a molecular weight of 646.78 g/mol. Its IUPAC name is [(1S,2R,5S,6S,7S,8R,9R,12R)-12-acetyloxy-2,6,10,10-tetramethyl-8-(2-methylbutanoyloxy)-5-[(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,8R,9R,12R)-12-acetyloxy-2,6,10,10-tetramethyl-8-(2-methylbutanoyloxy)-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
PubChem CID11215912
Molecular FormulaC38H46O9
Molecular Weight646.78 g/mol
Exact Mass646.31
IUPAC Name[(1S,2R,5S,6S,7S,8R,9R,12R)-12-acetyloxy-2,6,10,10-tetramethyl-8-(2-methylbutanoyloxy)-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
SMILESCCC(C)C(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@]3(OC2(C)C)[C@H](C)CC[C@H](OC(=O)/C=C/c2ccccc2)[C@@]3(C)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C38H46O9/c1-8-23(2)34(41)45-31-30-32(43-25(4)39)38(47-36(30,5)6)24(3)19-21-28(44-29(40)22-20-26-15-11-9-12-16-26)37(38,7)33(31)46-35(42)27-17-13-10-14-18-27/h9-18,20,22-24,28,30-33H,8,19,21H2,1-7H3/b22-20+/t23?,24-,28+,30-,31-,32-,33-,37+,38-/m1/s1
InChIKeyYNZFPBWLANBKMU-YCRSLCAZSA-N
XLogP6.34
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.78
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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,8R,9R,12R)-12-acetyloxy-2,6,10,10-tetramethyl-8-(2-methylbutanoyloxy)-5-[(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,8R,9R,12R)-12-acetyloxy-2,6,10,10-tetramethyl-8-(2-methylbutanoyloxy)-5-[(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,8R,9R,12R)-12-acetyloxy-2,6,10,10-tetramethyl-8-(2-methylbutanoyloxy)-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate (CID 11215912) is [(1S,2R,5S,6S,7S,8R,9R,12R)-12-acetyloxy-2,6,10,10-tetramethyl-8-(2-methylbutanoyloxy)-5-[(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,8R,9R,12R)-12-acetyloxy-2,6,10,10-tetramethyl-8-(2-methylbutanoyloxy)-5-[(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,8R,9R,12R)-12-acetyloxy-2,6,10,10-tetramethyl-8-(2-methylbutanoyloxy)-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate is CCC(C)C(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@]3(OC2(C)C)[C@H](C)CC[C@H](OC(=O)/C=C/c2ccccc2)[C@@]3(C)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1S,2R,5S,6S,7S,8R,9R,12R)-12-acetyloxy-2,6,10,10-tetramethyl-8-(2-methylbutanoyloxy)-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?
The InChIKey is YNZFPBWLANBKMU-YCRSLCAZSA-N. The full InChI is InChI=1S/C38H46O9/c1-8-23(2)34(41)45-31-30-32(43-25(4)39)38(47-36(30,5)6)24(3)19-21-28(44-29(40)22-20-26-15-11-9-12-16-26)37(38,7)33(31)46-35(42)27-17-13-10-14-18-27/h9-18,20,22-24,28,30-33H,8,19,21H2,1-7H3/b22-20+/t23?,24-,28+,30-,31-,32-,33-,37+,38-/m1/s1.
What are the key properties of [(1S,2R,5S,6S,7S,8R,9R,12R)-12-acetyloxy-2,6,10,10-tetramethyl-8-(2-methylbutanoyloxy)-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?
[(1S,2R,5S,6S,7S,8R,9R,12R)-12-acetyloxy-2,6,10,10-tetramethyl-8-(2-methylbutanoyloxy)-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate has a molecular weight of 646.78 g/mol, XLogP of 6.34, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,6S,7S,8R,9R,12R)-12-acetyloxy-2,6,10,10-tetramethyl-8-(2-methylbutanoyloxy)-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate is sourced from PubChem (CID 11215912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).