[(1S,2R,5S,6R,7S,9R)-7-(furan-3-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] furan-3-carboxylate

C25H30O8 — CID 163060085

IUPAC[(1S,2R,5S,6R,7S,9R)-7-(furan-3-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] furan-3-carboxylate
SMILESCC1(C)O[C@@]23C[C@H]1C[C@H](OC(=O)c1ccoc1)[C@@]2(C)[C@@H](OC(=O)c1ccoc1)CC[C@@]3(C)O
InChIInChI=1S/C25H30O8/c1-22(2)17-11-19(32-21(27)16-7-10-30-14-16)24(4)18(31-20(26)15-6-9-29-13-15)5-8-23(3,28)25(24,12-17)33-22/h6-7,9-10,13-14,17-19,28H,5,8,11-12H2,1-4H3/t17-,18+,19+,23-,24-,25-/m1/s1
InChIKeyXTSYDGXYRUWSFF-FGXRHQIXSA-N
MW458.51 g/mol
LogP4.13
Rot. Bonds4

About [(1S,2R,5S,6R,7S,9R)-7-(furan-3-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] furan-3-carboxylate

[(1S,2R,5S,6R,7S,9R)-7-(furan-3-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] furan-3-carboxylate (PubChem CID 163060085) has the molecular formula C25H30O8 and a molecular weight of 458.51 g/mol. Its IUPAC name is [(1S,2R,5S,6R,7S,9R)-7-(furan-3-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] furan-3-carboxylate.

Molecular Properties

Compound Name[(1S,2R,5S,6R,7S,9R)-7-(furan-3-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] furan-3-carboxylate
PubChem CID163060085
Molecular FormulaC25H30O8
Molecular Weight458.51 g/mol
Exact Mass458.19
IUPAC Name[(1S,2R,5S,6R,7S,9R)-7-(furan-3-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] furan-3-carboxylate
SMILESCC1(C)O[C@@]23C[C@H]1C[C@H](OC(=O)c1ccoc1)[C@@]2(C)[C@@H](OC(=O)c1ccoc1)CC[C@@]3(C)O
InChIInChI=1S/C25H30O8/c1-22(2)17-11-19(32-21(27)16-7-10-30-14-16)24(4)18(31-20(26)15-6-9-29-13-15)5-8-23(3,28)25(24,12-17)33-22/h6-7,9-10,13-14,17-19,28H,5,8,11-12H2,1-4H3/t17-,18+,19+,23-,24-,25-/m1/s1
InChIKeyXTSYDGXYRUWSFF-FGXRHQIXSA-N
XLogP4.13
TPSA108.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(1S,2R,5S,6R,7S,9R)-7-(furan-3-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] furan-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,6R,7S,9R)-7-(furan-3-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] furan-3-carboxylate?
The IUPAC name of [(1S,2R,5S,6R,7S,9R)-7-(furan-3-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] furan-3-carboxylate (CID 163060085) is [(1S,2R,5S,6R,7S,9R)-7-(furan-3-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] furan-3-carboxylate.
What is the SMILES notation for [(1S,2R,5S,6R,7S,9R)-7-(furan-3-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] furan-3-carboxylate?
The canonical SMILES for [(1S,2R,5S,6R,7S,9R)-7-(furan-3-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] furan-3-carboxylate is CC1(C)O[C@@]23C[C@H]1C[C@H](OC(=O)c1ccoc1)[C@@]2(C)[C@@H](OC(=O)c1ccoc1)CC[C@@]3(C)O.
What is the InChIKey of [(1S,2R,5S,6R,7S,9R)-7-(furan-3-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] furan-3-carboxylate?
The InChIKey is XTSYDGXYRUWSFF-FGXRHQIXSA-N. The full InChI is InChI=1S/C25H30O8/c1-22(2)17-11-19(32-21(27)16-7-10-30-14-16)24(4)18(31-20(26)15-6-9-29-13-15)5-8-23(3,28)25(24,12-17)33-22/h6-7,9-10,13-14,17-19,28H,5,8,11-12H2,1-4H3/t17-,18+,19+,23-,24-,25-/m1/s1.
What are the key properties of [(1S,2R,5S,6R,7S,9R)-7-(furan-3-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] furan-3-carboxylate?
[(1S,2R,5S,6R,7S,9R)-7-(furan-3-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] furan-3-carboxylate has a molecular weight of 458.51 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,6R,7S,9R)-7-(furan-3-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] furan-3-carboxylate is sourced from PubChem (CID 163060085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).