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

C27H32O9 — CID 10649050

IUPAC[(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-12-(furan-2-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate
SMILESCC(=O)O[C@H]1CC[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]12C)[C@H]3OC(=O)c1ccco1
InChIInChI=1S/C27H32O9/c1-15-10-11-20(33-16(2)28)26(5)21(34-23(29)18-8-6-12-31-18)14-17-22(27(15,26)36-25(17,3)4)35-24(30)19-9-7-13-32-19/h6-9,12-13,15,17,20-22H,10-11,14H2,1-5H3/t15-,17-,20+,21+,22-,26+,27-/m1/s1
InChIKeyYYBGZSCZDKPXGD-CLWMZTKQSA-N
MW500.54 g/mol
LogP4.56
Rot. Bonds5

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

[(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-12-(furan-2-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate (PubChem CID 10649050) has the molecular formula C27H32O9 and a molecular weight of 500.54 g/mol. Its IUPAC name is [(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-12-(furan-2-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-12-(furan-2-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate
PubChem CID10649050
Molecular FormulaC27H32O9
Molecular Weight500.54 g/mol
Exact Mass500.20
IUPAC Name[(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-12-(furan-2-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate
SMILESCC(=O)O[C@H]1CC[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]12C)[C@H]3OC(=O)c1ccco1
InChIInChI=1S/C27H32O9/c1-15-10-11-20(33-16(2)28)26(5)21(34-23(29)18-8-6-12-31-18)14-17-22(27(15,26)36-25(17,3)4)35-24(30)19-9-7-13-32-19/h6-9,12-13,15,17,20-22H,10-11,14H2,1-5H3/t15-,17-,20+,21+,22-,26+,27-/m1/s1
InChIKeyYYBGZSCZDKPXGD-CLWMZTKQSA-N
XLogP4.56
TPSA114.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-12-(furan-2-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate?
The IUPAC name of [(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-12-(furan-2-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate (CID 10649050) is [(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-12-(furan-2-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate.
What is the SMILES notation for [(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-12-(furan-2-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate?
The canonical SMILES for [(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-12-(furan-2-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate is CC(=O)O[C@H]1CC[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]12C)[C@H]3OC(=O)c1ccco1.
What is the InChIKey of [(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-12-(furan-2-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate?
The InChIKey is YYBGZSCZDKPXGD-CLWMZTKQSA-N. The full InChI is InChI=1S/C27H32O9/c1-15-10-11-20(33-16(2)28)26(5)21(34-23(29)18-8-6-12-31-18)14-17-22(27(15,26)36-25(17,3)4)35-24(30)19-9-7-13-32-19/h6-9,12-13,15,17,20-22H,10-11,14H2,1-5H3/t15-,17-,20+,21+,22-,26+,27-/m1/s1.
What are the key properties of [(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-12-(furan-2-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate?
[(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-12-(furan-2-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate has a molecular weight of 500.54 g/mol, XLogP of 4.56, 5 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,9R,12R)-5-acetyloxy-12-(furan-2-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate is sourced from PubChem (CID 10649050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).