[(1S,5S,6R,7S,8S,9R)-8-acetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] furan-3-carboxylate

C29H30O9 — CID 102103035

IUPAC[(1S,5S,6R,7S,8S,9R)-8-acetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] furan-3-carboxylate
SMILESCC(=O)O[C@H]1[C@H]2C[C@]3(OC2(C)C)C(C)=CC(=O)[C@@H](OC(=O)c2ccoc2)[C@@]3(C)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C29H30O9/c1-16-13-21(31)23(36-26(33)19-11-12-34-15-19)28(5)24(37-25(32)18-9-7-6-8-10-18)22(35-17(2)30)20-14-29(16,28)38-27(20,3)4/h6-13,15,20,22-24H,14H2,1-5H3/t20-,22+,23-,24-,28+,29+/m1/s1
InChIKeyIMPHAJFYHLSQBV-AZMLHFJVSA-N
MW522.55 g/mol
LogP4.07
Rot. Bonds5

About [(1S,5S,6R,7S,8S,9R)-8-acetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] furan-3-carboxylate

[(1S,5S,6R,7S,8S,9R)-8-acetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] furan-3-carboxylate (PubChem CID 102103035) has the molecular formula C29H30O9 and a molecular weight of 522.55 g/mol. Its IUPAC name is [(1S,5S,6R,7S,8S,9R)-8-acetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] furan-3-carboxylate.

Molecular Properties

Compound Name[(1S,5S,6R,7S,8S,9R)-8-acetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] furan-3-carboxylate
PubChem CID102103035
Molecular FormulaC29H30O9
Molecular Weight522.55 g/mol
Exact Mass522.19
IUPAC Name[(1S,5S,6R,7S,8S,9R)-8-acetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] furan-3-carboxylate
SMILESCC(=O)O[C@H]1[C@H]2C[C@]3(OC2(C)C)C(C)=CC(=O)[C@@H](OC(=O)c2ccoc2)[C@@]3(C)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C29H30O9/c1-16-13-21(31)23(36-26(33)19-11-12-34-15-19)28(5)24(37-25(32)18-9-7-6-8-10-18)22(35-17(2)30)20-14-29(16,28)38-27(20,3)4/h6-13,15,20,22-24H,14H2,1-5H3/t20-,22+,23-,24-,28+,29+/m1/s1
InChIKeyIMPHAJFYHLSQBV-AZMLHFJVSA-N
XLogP4.07
TPSA118.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.55
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,5S,6R,7S,8S,9R)-8-acetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] furan-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

[(1S,2R,6R,9R)-3,4,8-triacetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 102470860
(3,4-diacetyloxy-7,8-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) pyridine-3-carboxylate
CID 75016098
[(1S,2S,4S,5R,6R,7S,9R,12R)-4,5-diacetyloxy-6-(acetyloxymethyl)-12-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate
CID 56642788
[(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
(8,12-diacetyloxy-5-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate
CID 74348485
(8,12-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) benzoate
CID 75070250
[(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
[(1R,2S,4R,5R,6R,7S,8S,9S)-4,7,8-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
CID 163002344
[(1S,2S,4S,5S,6R,7R)-4-acetyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-oxo-11,13-dioxatricyclo[5.4.2.01,6]tridec-8-en-5-yl] benzoate
CID 162909595
[(1S,5R,6R,9S)-2,6,10,10-tetramethyl-4,7-dioxo-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] acetate
CID 15517958
(10-benzoyloxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undecan-9-yl) benzoate
CID 170674047
[(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

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6R,7S,8S,9R)-8-acetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] furan-3-carboxylate?
The IUPAC name of [(1S,5S,6R,7S,8S,9R)-8-acetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] furan-3-carboxylate (CID 102103035) is [(1S,5S,6R,7S,8S,9R)-8-acetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] furan-3-carboxylate.
What is the SMILES notation for [(1S,5S,6R,7S,8S,9R)-8-acetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] furan-3-carboxylate?
The canonical SMILES for [(1S,5S,6R,7S,8S,9R)-8-acetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] furan-3-carboxylate is CC(=O)O[C@H]1[C@H]2C[C@]3(OC2(C)C)C(C)=CC(=O)[C@@H](OC(=O)c2ccoc2)[C@@]3(C)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1S,5S,6R,7S,8S,9R)-8-acetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] furan-3-carboxylate?
The InChIKey is IMPHAJFYHLSQBV-AZMLHFJVSA-N. The full InChI is InChI=1S/C29H30O9/c1-16-13-21(31)23(36-26(33)19-11-12-34-15-19)28(5)24(37-25(32)18-9-7-6-8-10-18)22(35-17(2)30)20-14-29(16,28)38-27(20,3)4/h6-13,15,20,22-24H,14H2,1-5H3/t20-,22+,23-,24-,28+,29+/m1/s1.
What are the key properties of [(1S,5S,6R,7S,8S,9R)-8-acetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] furan-3-carboxylate?
[(1S,5S,6R,7S,8S,9R)-8-acetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] furan-3-carboxylate has a molecular weight of 522.55 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6R,7S,8S,9R)-8-acetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] furan-3-carboxylate is sourced from PubChem (CID 102103035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).