[12-acetyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate

C33H38O8 — CID 162859550

IUPAC[12-acetyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
SMILESCC(=O)OC1C2CC(OC(=O)C=Cc3ccccc3)C3(C)C(OC(=O)c4ccccc4)CCC(C)(O)C13OC2(C)C
InChIInChI=1S/C33H38O8/c1-21(34)38-28-24-20-26(39-27(35)17-16-22-12-8-6-9-13-22)32(5)25(40-29(36)23-14-10-7-11-15-23)18-19-31(4,37)33(28,32)41-30(24,2)3/h6-17,24-26,28,37H,18-20H2,1-5H3
InChIKeyAFEWHYCXQNOABF-UHFFFAOYSA-N
MW562.66 g/mol
LogP4.89
Rot. Bonds6

About [12-acetyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate

[12-acetyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate (PubChem CID 162859550) has the molecular formula C33H38O8 and a molecular weight of 562.66 g/mol. Its IUPAC name is [12-acetyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate.

Molecular Properties

Compound Name[12-acetyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
PubChem CID162859550
Molecular FormulaC33H38O8
Molecular Weight562.66 g/mol
Exact Mass562.26
IUPAC Name[12-acetyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
SMILESCC(=O)OC1C2CC(OC(=O)C=Cc3ccccc3)C3(C)C(OC(=O)c4ccccc4)CCC(C)(O)C13OC2(C)C
InChIInChI=1S/C33H38O8/c1-21(34)38-28-24-20-26(39-27(35)17-16-22-12-8-6-9-13-22)32(5)25(40-29(36)23-14-10-7-11-15-23)18-19-31(4,37)33(28,32)41-30(24,2)3/h6-17,24-26,28,37H,18-20H2,1-5H3
InChIKeyAFEWHYCXQNOABF-UHFFFAOYSA-N
XLogP4.89
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.66
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [12-acetyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate with MolForge

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Related Compounds

[(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
[(1S,2S,5S,6S,7R,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate
CID 11398844
[(1S,2S,5S,6S,7R,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] furan-3-carboxylate
CID 162938251
(7,12-diacetyloxy-2,4-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) 3-phenylprop-2-enoate
CID 162973141
[(1S,2S,3S,4R,5R,6R,7S,9R,12R)-4-acetyloxy-2,3,12-trihydroxy-2,6,10,10-tetramethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
CID 162930820
[(1S,2S,5S,6S,7S,9R,12R)-7-benzoyloxy-2,12-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
CID 100929737
[(1R,2S,3S,4R,5R,6R,7S,9S,12R)-4,12-diacetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-3-yl] pyridine-3-carboxylate
CID 101154584
[(1R,2S,5S,6S,7S,9R)-2-hydroxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
CID 163028259
[(2S,5S,6S)-12-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] pyridine-3-carboxylate
CID 5322008
[(1S,2S,5S,6S,7S,9R,12R)-5-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] furan-3-carboxylate
CID 11578068
[(1S,2S,5S,6S,7S,8R,9R,12R)-8,12-diacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-5-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 162999802
[(1S,2S,4S,5R,6R,7S,9R,12R)-4,12-diacetyloxy-5-(2-acetyloxyacetyl)oxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate
CID 163193494

Frequently Asked Questions

What is the IUPAC name of [12-acetyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate?
The IUPAC name of [12-acetyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate (CID 162859550) is [12-acetyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate.
What is the SMILES notation for [12-acetyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate?
The canonical SMILES for [12-acetyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate is CC(=O)OC1C2CC(OC(=O)C=Cc3ccccc3)C3(C)C(OC(=O)c4ccccc4)CCC(C)(O)C13OC2(C)C.
What is the InChIKey of [12-acetyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate?
The InChIKey is AFEWHYCXQNOABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38O8/c1-21(34)38-28-24-20-26(39-27(35)17-16-22-12-8-6-9-13-22)32(5)25(40-29(36)23-14-10-7-11-15-23)18-19-31(4,37)33(28,32)41-30(24,2)3/h6-17,24-26,28,37H,18-20H2,1-5H3.
What are the key properties of [12-acetyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate?
[12-acetyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate has a molecular weight of 562.66 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [12-acetyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate is sourced from PubChem (CID 162859550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).