[(1S,4S,5S,6R,7S,9R)-5-acetyloxy-4-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-7-yl] benzoate

C24H30O6 — CID 23255277

IUPAC[(1S,4S,5S,6R,7S,9R)-5-acetyloxy-4-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-7-yl] benzoate
SMILESCC(=O)O[C@@H]1[C@@H](O)C=C(C)[C@@]23C[C@@H](C[C@H](OC(=O)c4ccccc4)[C@]12C)C(C)(C)O3
InChIInChI=1S/C24H30O6/c1-14-11-18(26)20(28-15(2)25)23(5)19(29-21(27)16-9-7-6-8-10-16)12-17-13-24(14,23)30-22(17,3)4/h6-11,17-20,26H,12-13H2,1-5H3/t17-,18+,19+,20-,23-,24+/m1/s1
InChIKeyZDYCLGLQGIPKNT-OQIHLKNFSA-N
MW414.50 g/mol
LogP3.43
Rot. Bonds3

About [(1S,4S,5S,6R,7S,9R)-5-acetyloxy-4-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-7-yl] benzoate

[(1S,4S,5S,6R,7S,9R)-5-acetyloxy-4-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-7-yl] benzoate (PubChem CID 23255277) has the molecular formula C24H30O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is [(1S,4S,5S,6R,7S,9R)-5-acetyloxy-4-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-7-yl] benzoate.

Molecular Properties

Compound Name[(1S,4S,5S,6R,7S,9R)-5-acetyloxy-4-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-7-yl] benzoate
PubChem CID23255277
Molecular FormulaC24H30O6
Molecular Weight414.50 g/mol
Exact Mass414.20
IUPAC Name[(1S,4S,5S,6R,7S,9R)-5-acetyloxy-4-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-7-yl] benzoate
SMILESCC(=O)O[C@@H]1[C@@H](O)C=C(C)[C@@]23C[C@@H](C[C@H](OC(=O)c4ccccc4)[C@]12C)C(C)(C)O3
InChIInChI=1S/C24H30O6/c1-14-11-18(26)20(28-15(2)25)23(5)19(29-21(27)16-9-7-6-8-10-16)12-17-13-24(14,23)30-22(17,3)4/h6-11,17-20,26H,12-13H2,1-5H3/t17-,18+,19+,20-,23-,24+/m1/s1
InChIKeyZDYCLGLQGIPKNT-OQIHLKNFSA-N
XLogP3.43
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,4S,5S,6R,7S,9R)-5-acetyloxy-4-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-7-yl] benzoate with MolForge

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Related Compounds

[(1S,2R,5S,6S,7S,9R,12R)-7-acetyloxy-12-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
CID 122187057
[(1R,2S,3S,4S,5R,6R,7R,9R)-5-acetyloxy-6-(acetyloxymethyl)-4-benzoyloxy-2,3-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate
CID 162889327
[(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-12-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 15785657
[(1S,2R,4S,5R,6S,7S,8R,9R,12R)-12-acetyloxy-5,7-dibenzoyloxy-4-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate
CID 14828977
(12-acetyloxy-4,5,8-trihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate
CID 14828967
(4,5-diacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) 3-phenyloxirane-2-carboxylate
CID 14757788
[(1S,2S,4S,5S,6S,7R,8S,9R,12R)-5,12-diacetyloxy-7-benzoyloxy-2,4-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate
CID 162926802
(8,12-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) benzoate
CID 75070250
[(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
[5-acetyloxy-12-benzoyloxy-2-(hydroxymethyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 74348713
[(1S,2S,5S,6S,7S,9R,12R)-5-acetyloxy-12-benzoyloxy-2-(hydroxymethyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 24898242
[(1S,2S,4R,5R,6R,7S,9R,12R)-4-acetyloxy-5,12-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate
CID 102583508

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5S,6R,7S,9R)-5-acetyloxy-4-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-7-yl] benzoate?
The IUPAC name of [(1S,4S,5S,6R,7S,9R)-5-acetyloxy-4-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-7-yl] benzoate (CID 23255277) is [(1S,4S,5S,6R,7S,9R)-5-acetyloxy-4-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-7-yl] benzoate.
What is the SMILES notation for [(1S,4S,5S,6R,7S,9R)-5-acetyloxy-4-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-7-yl] benzoate?
The canonical SMILES for [(1S,4S,5S,6R,7S,9R)-5-acetyloxy-4-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-7-yl] benzoate is CC(=O)O[C@@H]1[C@@H](O)C=C(C)[C@@]23C[C@@H](C[C@H](OC(=O)c4ccccc4)[C@]12C)C(C)(C)O3.
What is the InChIKey of [(1S,4S,5S,6R,7S,9R)-5-acetyloxy-4-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-7-yl] benzoate?
The InChIKey is ZDYCLGLQGIPKNT-OQIHLKNFSA-N. The full InChI is InChI=1S/C24H30O6/c1-14-11-18(26)20(28-15(2)25)23(5)19(29-21(27)16-9-7-6-8-10-16)12-17-13-24(14,23)30-22(17,3)4/h6-11,17-20,26H,12-13H2,1-5H3/t17-,18+,19+,20-,23-,24+/m1/s1.
What are the key properties of [(1S,4S,5S,6R,7S,9R)-5-acetyloxy-4-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-7-yl] benzoate?
[(1S,4S,5S,6R,7S,9R)-5-acetyloxy-4-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-7-yl] benzoate has a molecular weight of 414.50 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5S,6R,7S,9R)-5-acetyloxy-4-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-7-yl] benzoate is sourced from PubChem (CID 23255277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).