[(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7-benzoyloxy-12-(furan-2-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] furan-2-carboxylate

C34H36O11 — CID 10579736

IUPAC[(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7-benzoyloxy-12-(furan-2-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] furan-2-carboxylate
SMILESCC(=O)O[C@H]1[C@@H](OC(=O)c2ccco2)C[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC(=O)c1ccco1
InChIInChI=1S/C34H36O11/c1-19-17-25(42-30(37)23-13-9-15-39-23)28(41-20(2)35)33(5)26(43-29(36)21-11-7-6-8-12-21)18-22-27(34(19,33)45-32(22,3)4)44-31(38)24-14-10-16-40-24/h6-16,19,22,25-28H,17-18H2,1-5H3/t19-,22-,25+,26+,27-,28+,33-,34-/m1/s1
InChIKeyWTXHOBPQVWOYDA-LEOXFKOJSA-N
MW620.65 g/mol
LogP5.39
Rot. Bonds7

About [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7-benzoyloxy-12-(furan-2-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] furan-2-carboxylate

[(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7-benzoyloxy-12-(furan-2-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] furan-2-carboxylate (PubChem CID 10579736) has the molecular formula C34H36O11 and a molecular weight of 620.65 g/mol. Its IUPAC name is [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7-benzoyloxy-12-(furan-2-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7-benzoyloxy-12-(furan-2-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] furan-2-carboxylate
PubChem CID10579736
Molecular FormulaC34H36O11
Molecular Weight620.65 g/mol
Exact Mass620.23
IUPAC Name[(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7-benzoyloxy-12-(furan-2-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] furan-2-carboxylate
SMILESCC(=O)O[C@H]1[C@@H](OC(=O)c2ccco2)C[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC(=O)c1ccco1
InChIInChI=1S/C34H36O11/c1-19-17-25(42-30(37)23-13-9-15-39-23)28(41-20(2)35)33(5)26(43-29(36)21-11-7-6-8-12-21)18-22-27(34(19,33)45-32(22,3)4)44-31(38)24-14-10-16-40-24/h6-16,19,22,25-28H,17-18H2,1-5H3/t19-,22-,25+,26+,27-,28+,33-,34-/m1/s1
InChIKeyWTXHOBPQVWOYDA-LEOXFKOJSA-N
XLogP5.39
TPSA140.71 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500620.65
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7-benzoyloxy-12-(furan-2-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] furan-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7-benzoyloxy-12-(furan-2-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] furan-2-carboxylate?
The IUPAC name of [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7-benzoyloxy-12-(furan-2-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] furan-2-carboxylate (CID 10579736) is [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7-benzoyloxy-12-(furan-2-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] furan-2-carboxylate.
What is the SMILES notation for [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7-benzoyloxy-12-(furan-2-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] furan-2-carboxylate?
The canonical SMILES for [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7-benzoyloxy-12-(furan-2-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] furan-2-carboxylate is CC(=O)O[C@H]1[C@@H](OC(=O)c2ccco2)C[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC(=O)c1ccco1.
What is the InChIKey of [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7-benzoyloxy-12-(furan-2-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] furan-2-carboxylate?
The InChIKey is WTXHOBPQVWOYDA-LEOXFKOJSA-N. The full InChI is InChI=1S/C34H36O11/c1-19-17-25(42-30(37)23-13-9-15-39-23)28(41-20(2)35)33(5)26(43-29(36)21-11-7-6-8-12-21)18-22-27(34(19,33)45-32(22,3)4)44-31(38)24-14-10-16-40-24/h6-16,19,22,25-28H,17-18H2,1-5H3/t19-,22-,25+,26+,27-,28+,33-,34-/m1/s1.
What are the key properties of [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7-benzoyloxy-12-(furan-2-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] furan-2-carboxylate?
[(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7-benzoyloxy-12-(furan-2-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] furan-2-carboxylate has a molecular weight of 620.65 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7-benzoyloxy-12-(furan-2-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] furan-2-carboxylate is sourced from PubChem (CID 10579736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).