[(1R,3aR,5R,5aS,6R,7R,9R,9aS)-5-acetyloxy-9-butanoyloxy-1,9a-dihydroxy-1,5,8-trimethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-3a,4,5a,6,7,9-hexahydroazuleno[6,5-b]furan-6-yl] octanoate

C34H50O12 — CID 23253067

About [(1R,3aR,5R,5aS,6R,7R,9R,9aS)-5-acetyloxy-9-butanoyloxy-1,9a-dihydroxy-1,5,8-trimethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-3a,4,5a,6,7,9-hexahydroazuleno[6,5-b]furan-6-yl] octanoate

[(1R,3aR,5R,5aS,6R,7R,9R,9aS)-5-acetyloxy-9-butanoyloxy-1,9a-dihydroxy-1,5,8-trimethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-3a,4,5a,6,7,9-hexahydroazuleno[6,5-b]furan-6-yl] octanoate (PubChem CID 23253067) has the molecular formula C34H50O12 and a molecular weight of 650.76 g/mol. Its IUPAC name is [(1R,3aR,5R,5aS,6R,7R,9R,9aS)-5-acetyloxy-9-butanoyloxy-1,9a-dihydroxy-1,5,8-trimethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-3a,4,5a,6,7,9-hexahydroazuleno[6,5-b]furan-6-yl] octanoate.

Molecular Properties

• Compound Name: [(1R,3aR,5R,5aS,6R,7R,9R,9aS)-5-acetyloxy-9-butanoyloxy-1,9a-dihydroxy-1,5,8-trimethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-3a,4,5a,6,7,9-hexahydroazuleno[6,5-b]furan-6-yl] octanoate
• PubChem CID: 23253067
• Molecular Formula: C34H50O12
• Molecular Weight: 650.76 g/mol
• Exact Mass: 650.33
• IUPAC Name: [(1R,3aR,5R,5aS,6R,7R,9R,9aS)-5-acetyloxy-9-butanoyloxy-1,9a-dihydroxy-1,5,8-trimethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-3a,4,5a,6,7,9-hexahydroazuleno[6,5-b]furan-6-yl] octanoate
• SMILES: C/C=C(/C)C(=O)O[C@@H]1C(C)=C2[C@@H](OC(=O)CCC)[C@@]3(O)[C@@H](C[C@@](C)(OC(C)=O)[C@@H]2[C@H]1OC(=O)CCCCCCC)OC(=O)[C@]3(C)O
• InChI: InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)45-30(38)19(4)11-3)29(44-23(36)16-10-2)34(41)22(42-31(39)33(34,8)40)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32-,33+,34+/m1/s1
• InChIKey: YKMVEAKJYDSOII-PFZGFTAVSA-N
• XLogP: 3.93
• TPSA: 171.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.76
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,5R,5aS,6R,7R,9R,9aS)-5-acetyloxy-9-butanoyloxy-1,9a-dihydroxy-1,5,8-trimethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-3a,4,5a,6,7,9-hexahydroazuleno[6,5-b]furan-6-yl] octanoate?

The IUPAC name of [(1R,3aR,5R,5aS,6R,7R,9R,9aS)-5-acetyloxy-9-butanoyloxy-1,9a-dihydroxy-1,5,8-trimethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-3a,4,5a,6,7,9-hexahydroazuleno[6,5-b]furan-6-yl] octanoate (CID 23253067) is [(1R,3aR,5R,5aS,6R,7R,9R,9aS)-5-acetyloxy-9-butanoyloxy-1,9a-dihydroxy-1,5,8-trimethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-3a,4,5a,6,7,9-hexahydroazuleno[6,5-b]furan-6-yl] octanoate.

What is the SMILES notation for [(1R,3aR,5R,5aS,6R,7R,9R,9aS)-5-acetyloxy-9-butanoyloxy-1,9a-dihydroxy-1,5,8-trimethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-3a,4,5a,6,7,9-hexahydroazuleno[6,5-b]furan-6-yl] octanoate?

The canonical SMILES for [(1R,3aR,5R,5aS,6R,7R,9R,9aS)-5-acetyloxy-9-butanoyloxy-1,9a-dihydroxy-1,5,8-trimethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-3a,4,5a,6,7,9-hexahydroazuleno[6,5-b]furan-6-yl] octanoate is C/C=C(/C)C(=O)O[C@@H]1C(C)=C2[C@@H](OC(=O)CCC)[C@@]3(O)[C@@H](C[C@@](C)(OC(C)=O)[C@@H]2[C@H]1OC(=O)CCCCCCC)OC(=O)[C@]3(C)O.

What is the InChIKey of [(1R,3aR,5R,5aS,6R,7R,9R,9aS)-5-acetyloxy-9-butanoyloxy-1,9a-dihydroxy-1,5,8-trimethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-3a,4,5a,6,7,9-hexahydroazuleno[6,5-b]furan-6-yl] octanoate?

The InChIKey is YKMVEAKJYDSOII-PFZGFTAVSA-N. The full InChI is InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)45-30(38)19(4)11-3)29(44-23(36)16-10-2)34(41)22(42-31(39)33(34,8)40)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32-,33+,34+/m1/s1.

What are the key properties of [(1R,3aR,5R,5aS,6R,7R,9R,9aS)-5-acetyloxy-9-butanoyloxy-1,9a-dihydroxy-1,5,8-trimethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-3a,4,5a,6,7,9-hexahydroazuleno[6,5-b]furan-6-yl] octanoate?

[(1R,3aR,5R,5aS,6R,7R,9R,9aS)-5-acetyloxy-9-butanoyloxy-1,9a-dihydroxy-1,5,8-trimethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-3a,4,5a,6,7,9-hexahydroazuleno[6,5-b]furan-6-yl] octanoate has a molecular weight of 650.76 g/mol, XLogP of 3.93, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3aR,5R,5aS,6R,7R,9R,9aS)-5-acetyloxy-9-butanoyloxy-1,9a-dihydroxy-1,5,8-trimethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-3a,4,5a,6,7,9-hexahydroazuleno[6,5-b]furan-6-yl] octanoate is sourced from PubChem (CID 23253067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).