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

C31H33F3O11 — CID 11215860

IUPAC[(1S,2S,4S,5R,6R,7S,9R,12R)-5-acetyloxy-4-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-(2,2,2-trifluoroacetyl)oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate
SMILESCC(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]12C)[C@H]3OC(=O)C(F)(F)F
InChIInChI=1S/C31H33F3O11/c1-16(35)41-23-20(42-24(36)17-10-7-6-8-11-17)15-28(4,39)30-22(44-26(38)31(32,33)34)18(27(2,3)45-30)14-21(29(23,30)5)43-25(37)19-12-9-13-40-19/h6-13,18,20-23,39H,14-15H2,1-5H3/t18-,20+,21+,22-,23+,28+,29-,30+/m1/s1
InChIKeyBVYKEKLQULWZQZ-QFADULNKSA-N
MW638.59 g/mol
LogP4.16
Rot. Bonds6

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

[(1S,2S,4S,5R,6R,7S,9R,12R)-5-acetyloxy-4-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-(2,2,2-trifluoroacetyl)oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate (PubChem CID 11215860) has the molecular formula C31H33F3O11 and a molecular weight of 638.59 g/mol. Its IUPAC name is [(1S,2S,4S,5R,6R,7S,9R,12R)-5-acetyloxy-4-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-(2,2,2-trifluoroacetyl)oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[(1S,2S,4S,5R,6R,7S,9R,12R)-5-acetyloxy-4-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-(2,2,2-trifluoroacetyl)oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate
PubChem CID11215860
Molecular FormulaC31H33F3O11
Molecular Weight638.59 g/mol
Exact Mass638.20
IUPAC Name[(1S,2S,4S,5R,6R,7S,9R,12R)-5-acetyloxy-4-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-(2,2,2-trifluoroacetyl)oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate
SMILESCC(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]12C)[C@H]3OC(=O)C(F)(F)F
InChIInChI=1S/C31H33F3O11/c1-16(35)41-23-20(42-24(36)17-10-7-6-8-11-17)15-28(4,39)30-22(44-26(38)31(32,33)34)18(27(2,3)45-30)14-21(29(23,30)5)43-25(37)19-12-9-13-40-19/h6-13,18,20-23,39H,14-15H2,1-5H3/t18-,20+,21+,22-,23+,28+,29-,30+/m1/s1
InChIKeyBVYKEKLQULWZQZ-QFADULNKSA-N
XLogP4.16
TPSA147.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.59
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Related Compounds

[(1S,2S,4S,5R,6R,7S,9R,12R)-4,5-diacetyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-(2,2,2-trifluoroacetyl)oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate
CID 11433129
[(1S,2S,4S,5R,6R,7S,9R,12S)-4,5-diacetyloxy-12-(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate
CID 102240563
[(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
[(1R,2S,4S,5R,6S,7S,9R,12R)-4,5-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] furan-2-carboxylate
CID 162928078
[(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] furan-2-carboxylate
CID 10529708
[(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,2S,4R,5R,6R,7S,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-4-[(2S)-2-methylbutanoyl]oxy-5-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 163075213
[12-acetyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
CID 162859550
[(1S,2S,4S,5R,6R,7S,9R,12R)-4,12-diacetyloxy-5-(2-acetyloxyacetyl)oxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate
CID 163193494
[4,12-diacetyloxy-2-hydroxy-2,10,10-trimethyl-7-(2-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
CID 85143514
[(1S,2S,4S,5R,6R,7S,9R,12S)-12-acetyloxy-6-(acetyloxymethyl)-4,5-bis(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate
CID 14633727
(7,12-diacetyloxy-2,4-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) 3-phenylprop-2-enoate
CID 162973141

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,5R,6R,7S,9R,12R)-5-acetyloxy-4-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-(2,2,2-trifluoroacetyl)oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate?
The IUPAC name of [(1S,2S,4S,5R,6R,7S,9R,12R)-5-acetyloxy-4-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-(2,2,2-trifluoroacetyl)oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate (CID 11215860) is [(1S,2S,4S,5R,6R,7S,9R,12R)-5-acetyloxy-4-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-(2,2,2-trifluoroacetyl)oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate.
What is the SMILES notation for [(1S,2S,4S,5R,6R,7S,9R,12R)-5-acetyloxy-4-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-(2,2,2-trifluoroacetyl)oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate?
The canonical SMILES for [(1S,2S,4S,5R,6R,7S,9R,12R)-5-acetyloxy-4-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-(2,2,2-trifluoroacetyl)oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate is CC(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]12C)[C@H]3OC(=O)C(F)(F)F.
What is the InChIKey of [(1S,2S,4S,5R,6R,7S,9R,12R)-5-acetyloxy-4-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-(2,2,2-trifluoroacetyl)oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate?
The InChIKey is BVYKEKLQULWZQZ-QFADULNKSA-N. The full InChI is InChI=1S/C31H33F3O11/c1-16(35)41-23-20(42-24(36)17-10-7-6-8-11-17)15-28(4,39)30-22(44-26(38)31(32,33)34)18(27(2,3)45-30)14-21(29(23,30)5)43-25(37)19-12-9-13-40-19/h6-13,18,20-23,39H,14-15H2,1-5H3/t18-,20+,21+,22-,23+,28+,29-,30+/m1/s1.
What are the key properties of [(1S,2S,4S,5R,6R,7S,9R,12R)-5-acetyloxy-4-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-(2,2,2-trifluoroacetyl)oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate?
[(1S,2S,4S,5R,6R,7S,9R,12R)-5-acetyloxy-4-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-(2,2,2-trifluoroacetyl)oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate has a molecular weight of 638.59 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,5R,6R,7S,9R,12R)-5-acetyloxy-4-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-(2,2,2-trifluoroacetyl)oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate is sourced from PubChem (CID 11215860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).