[(1S,2S,5S,6S,7R,8S,9R,12R)-12-acetyloxy-5,7-bis(furan-3-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] 1-methyl-6-oxopyridine-3-carboxylate

C34H37NO13 — CID 11490819

IUPAC[(1S,2S,5S,6S,7R,8S,9R,12R)-12-acetyloxy-5,7-bis(furan-3-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] 1-methyl-6-oxopyridine-3-carboxylate
SMILESCC(=O)O[C@@H]1[C@H]2[C@H](OC(=O)c3ccc(=O)n(C)c3)[C@H](OC(=O)c3ccoc3)[C@]3(C)[C@@H](OC(=O)c4ccoc4)CC[C@](C)(O)[C@@]13OC2(C)C
InChIInChI=1S/C34H37NO13/c1-18(36)44-26-24-25(46-28(38)19-7-8-23(37)35(6)15-19)27(47-30(40)21-11-14-43-17-21)33(5)22(45-29(39)20-10-13-42-16-20)9-12-32(4,41)34(26,33)48-31(24,2)3/h7-8,10-11,13-17,22,24-27,41H,9,12H2,1-6H3/t22-,24+,25-,26+,27-,32-,33-,34-/m0/s1
InChIKeyJRHJSZMJYORLNR-RAMPUJJFSA-N
MW667.66 g/mol
LogP3.21
Rot. Bonds7

About [(1S,2S,5S,6S,7R,8S,9R,12R)-12-acetyloxy-5,7-bis(furan-3-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] 1-methyl-6-oxopyridine-3-carboxylate

[(1S,2S,5S,6S,7R,8S,9R,12R)-12-acetyloxy-5,7-bis(furan-3-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] 1-methyl-6-oxopyridine-3-carboxylate (PubChem CID 11490819) has the molecular formula C34H37NO13 and a molecular weight of 667.66 g/mol. Its IUPAC name is [(1S,2S,5S,6S,7R,8S,9R,12R)-12-acetyloxy-5,7-bis(furan-3-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] 1-methyl-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Name[(1S,2S,5S,6S,7R,8S,9R,12R)-12-acetyloxy-5,7-bis(furan-3-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] 1-methyl-6-oxopyridine-3-carboxylate
PubChem CID11490819
Molecular FormulaC34H37NO13
Molecular Weight667.66 g/mol
Exact Mass667.23
IUPAC Name[(1S,2S,5S,6S,7R,8S,9R,12R)-12-acetyloxy-5,7-bis(furan-3-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] 1-methyl-6-oxopyridine-3-carboxylate
SMILESCC(=O)O[C@@H]1[C@H]2[C@H](OC(=O)c3ccc(=O)n(C)c3)[C@H](OC(=O)c3ccoc3)[C@]3(C)[C@@H](OC(=O)c4ccoc4)CC[C@](C)(O)[C@@]13OC2(C)C
InChIInChI=1S/C34H37NO13/c1-18(36)44-26-24-25(46-28(38)19-7-8-23(37)35(6)15-19)27(47-30(40)21-11-14-43-17-21)33(5)22(45-29(39)20-10-13-42-16-20)9-12-32(4,41)34(26,33)48-31(24,2)3/h7-8,10-11,13-17,22,24-27,41H,9,12H2,1-6H3/t22-,24+,25-,26+,27-,32-,33-,34-/m0/s1
InChIKeyJRHJSZMJYORLNR-RAMPUJJFSA-N
XLogP3.21
TPSA182.94 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.66
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(1S,2S,5S,6S,7R,8S,9R,12R)-12-acetyloxy-5,7-bis(furan-3-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] 1-methyl-6-oxopyridine-3-carboxylate with MolForge

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Related Compounds

[(1S,2S,5S,6S,7R,8R,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate
CID 56677247
[(1S,2S,5S,6S,7R,8S,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-4-carboxylate
CID 46196425
[(1S,2S,5S,6S,7S,8R,9R,12R)-8-acetyloxy-5,7-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate
CID 163044679
[(1S,2R,6S,9R)-8,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
CID 102401939
[(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
[(1S,2S,5S,6S,7S,8R,9R,12R)-5,8,12-triacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 10483542
[(1R,5S,6S,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 23843941
[(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
[(1R,2R,5S,6S,7S,8S,9R,12R)-7-acetyloxy-6-(acetyloxymethyl)-8-benzoyloxy-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
CID 163042597
[(1S,2R,6S,9R)-12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
CID 102075765
[(1S,2S,5S,6S,7R,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] furan-3-carboxylate
CID 162938251
(8,12-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) benzoate
CID 75070250

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,6S,7R,8S,9R,12R)-12-acetyloxy-5,7-bis(furan-3-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] 1-methyl-6-oxopyridine-3-carboxylate?
The IUPAC name of [(1S,2S,5S,6S,7R,8S,9R,12R)-12-acetyloxy-5,7-bis(furan-3-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] 1-methyl-6-oxopyridine-3-carboxylate (CID 11490819) is [(1S,2S,5S,6S,7R,8S,9R,12R)-12-acetyloxy-5,7-bis(furan-3-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] 1-methyl-6-oxopyridine-3-carboxylate.
What is the SMILES notation for [(1S,2S,5S,6S,7R,8S,9R,12R)-12-acetyloxy-5,7-bis(furan-3-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] 1-methyl-6-oxopyridine-3-carboxylate?
The canonical SMILES for [(1S,2S,5S,6S,7R,8S,9R,12R)-12-acetyloxy-5,7-bis(furan-3-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] 1-methyl-6-oxopyridine-3-carboxylate is CC(=O)O[C@@H]1[C@H]2[C@H](OC(=O)c3ccc(=O)n(C)c3)[C@H](OC(=O)c3ccoc3)[C@]3(C)[C@@H](OC(=O)c4ccoc4)CC[C@](C)(O)[C@@]13OC2(C)C.
What is the InChIKey of [(1S,2S,5S,6S,7R,8S,9R,12R)-12-acetyloxy-5,7-bis(furan-3-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] 1-methyl-6-oxopyridine-3-carboxylate?
The InChIKey is JRHJSZMJYORLNR-RAMPUJJFSA-N. The full InChI is InChI=1S/C34H37NO13/c1-18(36)44-26-24-25(46-28(38)19-7-8-23(37)35(6)15-19)27(47-30(40)21-11-14-43-17-21)33(5)22(45-29(39)20-10-13-42-16-20)9-12-32(4,41)34(26,33)48-31(24,2)3/h7-8,10-11,13-17,22,24-27,41H,9,12H2,1-6H3/t22-,24+,25-,26+,27-,32-,33-,34-/m0/s1.
What are the key properties of [(1S,2S,5S,6S,7R,8S,9R,12R)-12-acetyloxy-5,7-bis(furan-3-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] 1-methyl-6-oxopyridine-3-carboxylate?
[(1S,2S,5S,6S,7R,8S,9R,12R)-12-acetyloxy-5,7-bis(furan-3-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] 1-methyl-6-oxopyridine-3-carboxylate has a molecular weight of 667.66 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,6S,7R,8S,9R,12R)-12-acetyloxy-5,7-bis(furan-3-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] 1-methyl-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 11490819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).