[(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

C34H36O15 — CID 14633727

About [(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

[(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 (PubChem CID 14633727) has the molecular formula C34H36O15 and a molecular weight of 684.65 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 14633727
• Molecular Formula: C34H36O15
• Molecular Weight: 684.65 g/mol
• Exact Mass: 684.21
• IUPAC Name: [(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
• SMILES: CC(=O)OC[C@]12[C@@H](OC(=O)c3ccoc3)C[C@@H]3[C@H](OC(C)=O)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(=O)c1ccoc1)[C@@H]2OC(=O)c1ccoc1
• InChI: InChI=1S/C34H36O15/c1-18(35)44-17-33-25(47-29(38)21-7-10-42-15-21)12-23-26(45-19(2)36)34(33,49-31(23,3)4)32(5,40)13-24(46-28(37)20-6-9-41-14-20)27(33)48-30(39)22-8-11-43-16-22/h6-11,14-16,23-27,40H,12-13,17H2,1-5H3/t23-,24+,25+,26+,27+,32+,33-,34+/m1/s1
• InChIKey: FILAAKXJIYRSAW-QKEBTCTOSA-N
• XLogP: 3.65
• TPSA: 200.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.65
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CC(=O)OC[C@]12[C@@H](OC(=O)c3ccoc3)C[C@@H]3[C@H](OC(C)=O)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(=O)c1ccoc1)[C@@H]2OC(=O)c1ccoc1.

What is the InChIKey of [(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?

The InChIKey is FILAAKXJIYRSAW-QKEBTCTOSA-N. The full InChI is InChI=1S/C34H36O15/c1-18(35)44-17-33-25(47-29(38)21-7-10-42-15-21)12-23-26(45-19(2)36)34(33,49-31(23,3)4)32(5,40)13-24(46-28(37)20-6-9-41-14-20)27(33)48-30(39)22-8-11-43-16-22/h6-11,14-16,23-27,40H,12-13,17H2,1-5H3/t23-,24+,25+,26+,27+,32+,33-,34+/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 684.65 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 14633727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).