[(2S,4R,5R,5aS,6S,9aS,10S,10aS)-5,6,10-triacetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,6,7,9a,10-octahydrobenzo[g]azulen-4-yl] benzoate

C39H54O11Si — CID 44585417

About [(2S,4R,5R,5aS,6S,9aS,10S,10aS)-5,6,10-triacetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,6,7,9a,10-octahydrobenzo[g]azulen-4-yl] benzoate

[(2S,4R,5R,5aS,6S,9aS,10S,10aS)-5,6,10-triacetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,6,7,9a,10-octahydrobenzo[g]azulen-4-yl] benzoate (PubChem CID 44585417) has the molecular formula C39H54O11Si and a molecular weight of 726.94 g/mol. Its IUPAC name is [(2S,4R,5R,5aS,6S,9aS,10S,10aS)-5,6,10-triacetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,6,7,9a,10-octahydrobenzo[g]azulen-4-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,4R,5R,5aS,6S,9aS,10S,10aS)-5,6,10-triacetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,6,7,9a,10-octahydrobenzo[g]azulen-4-yl] benzoate
• PubChem CID: 44585417
• Molecular Formula: C39H54O11Si
• Molecular Weight: 726.94 g/mol
• Exact Mass: 726.34
• IUPAC Name: [(2S,4R,5R,5aS,6S,9aS,10S,10aS)-5,6,10-triacetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,6,7,9a,10-octahydrobenzo[g]azulen-4-yl] benzoate
• SMILES: C=C1C(=O)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)C3=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]3(C(C)(C)O)[C@@H](OC(C)=O)[C@H]12
• InChI: InChI=1S/C39H54O11Si/c1-21-27(43)19-29(46-23(3)40)38(11)31(21)33(47-24(4)41)39(37(9,10)45)20-28(50-51(12,13)36(6,7)8)22(2)30(39)32(34(38)48-25(5)42)49-35(44)26-17-15-14-16-18-26/h14-18,28-29,31-34,45H,1,19-20H2,2-13H3/t28-,29-,31-,32+,33-,34-,38+,39-/m0/s1
• InChIKey: UCSWREOOJFIEIX-SEYHKVGQSA-N
• XLogP: 6.04
• TPSA: 151.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.94
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 [(2S,4R,5R,5aS,6S,9aS,10S,10aS)-5,6,10-triacetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,6,7,9a,10-octahydrobenzo[g]azulen-4-yl] benzoate?

The IUPAC name of [(2S,4R,5R,5aS,6S,9aS,10S,10aS)-5,6,10-triacetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,6,7,9a,10-octahydrobenzo[g]azulen-4-yl] benzoate (CID 44585417) is [(2S,4R,5R,5aS,6S,9aS,10S,10aS)-5,6,10-triacetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,6,7,9a,10-octahydrobenzo[g]azulen-4-yl] benzoate.

What is the SMILES notation for [(2S,4R,5R,5aS,6S,9aS,10S,10aS)-5,6,10-triacetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,6,7,9a,10-octahydrobenzo[g]azulen-4-yl] benzoate?

The canonical SMILES for [(2S,4R,5R,5aS,6S,9aS,10S,10aS)-5,6,10-triacetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,6,7,9a,10-octahydrobenzo[g]azulen-4-yl] benzoate is C=C1C(=O)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)C3=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]3(C(C)(C)O)[C@@H](OC(C)=O)[C@H]12.

What is the InChIKey of [(2S,4R,5R,5aS,6S,9aS,10S,10aS)-5,6,10-triacetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,6,7,9a,10-octahydrobenzo[g]azulen-4-yl] benzoate?

The InChIKey is UCSWREOOJFIEIX-SEYHKVGQSA-N. The full InChI is InChI=1S/C39H54O11Si/c1-21-27(43)19-29(46-23(3)40)38(11)31(21)33(47-24(4)41)39(37(9,10)45)20-28(50-51(12,13)36(6,7)8)22(2)30(39)32(34(38)48-25(5)42)49-35(44)26-17-15-14-16-18-26/h14-18,28-29,31-34,45H,1,19-20H2,2-13H3/t28-,29-,31-,32+,33-,34-,38+,39-/m0/s1.

What are the key properties of [(2S,4R,5R,5aS,6S,9aS,10S,10aS)-5,6,10-triacetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,6,7,9a,10-octahydrobenzo[g]azulen-4-yl] benzoate?

[(2S,4R,5R,5aS,6S,9aS,10S,10aS)-5,6,10-triacetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,6,7,9a,10-octahydrobenzo[g]azulen-4-yl] benzoate has a molecular weight of 726.94 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R,5R,5aS,6S,9aS,10S,10aS)-5,6,10-triacetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,6,7,9a,10-octahydrobenzo[g]azulen-4-yl] benzoate is sourced from PubChem (CID 44585417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).