[(2S,4R,5R,5aS,6S,8S,9aS,10S,10aS)-2,5,6,8-tetraacetyloxy-10-benzoyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-oxo-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate

C41H46O14 — CID 163028586

About [(2S,4R,5R,5aS,6S,8S,9aS,10S,10aS)-2,5,6,8-tetraacetyloxy-10-benzoyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-oxo-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate

[(2S,4R,5R,5aS,6S,8S,9aS,10S,10aS)-2,5,6,8-tetraacetyloxy-10-benzoyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-oxo-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate (PubChem CID 163028586) has the molecular formula C41H46O14 and a molecular weight of 762.81 g/mol. Its IUPAC name is [(2S,4R,5R,5aS,6S,8S,9aS,10S,10aS)-2,5,6,8-tetraacetyloxy-10-benzoyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-oxo-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,4R,5R,5aS,6S,8S,9aS,10S,10aS)-2,5,6,8-tetraacetyloxy-10-benzoyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-oxo-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate
• PubChem CID: 163028586
• Molecular Formula: C41H46O14
• Molecular Weight: 762.81 g/mol
• Exact Mass: 762.29
• IUPAC Name: [(2S,4R,5R,5aS,6S,8S,9aS,10S,10aS)-2,5,6,8-tetraacetyloxy-10-benzoyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-oxo-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate
• SMILES: CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H](C1=O)[C@H](OC(=O)c1ccccc1)[C@]1(C(C)(C)O)C[C@H](OC(C)=O)C(C)=C1[C@@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O
• InChI: InChI=1S/C41H46O14/c1-21-29(51-23(3)43)20-41(39(6,7)49)31(21)34(54-37(47)26-15-11-9-12-16-26)36(53-25(5)45)40(8)30(52-24(4)44)19-28(50-22(2)42)33(46)32(40)35(41)55-38(48)27-17-13-10-14-18-27/h9-18,28-30,32,34-36,49H,19-20H2,1-8H3/t28-,29-,30-,32+,34+,35-,36-,40+,41-/m0/s1
• InChIKey: YKZZDRVIKKOWBI-XREQEZOYSA-N
• XLogP: 4.25
• TPSA: 195.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.81
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R,5aS,6S,8S,9aS,10S,10aS)-2,5,6,8-tetraacetyloxy-10-benzoyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-oxo-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate?

The IUPAC name of [(2S,4R,5R,5aS,6S,8S,9aS,10S,10aS)-2,5,6,8-tetraacetyloxy-10-benzoyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-oxo-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate (CID 163028586) is [(2S,4R,5R,5aS,6S,8S,9aS,10S,10aS)-2,5,6,8-tetraacetyloxy-10-benzoyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-oxo-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate.

What is the SMILES notation for [(2S,4R,5R,5aS,6S,8S,9aS,10S,10aS)-2,5,6,8-tetraacetyloxy-10-benzoyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-oxo-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate?

The canonical SMILES for [(2S,4R,5R,5aS,6S,8S,9aS,10S,10aS)-2,5,6,8-tetraacetyloxy-10-benzoyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-oxo-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate is CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H](C1=O)[C@H](OC(=O)c1ccccc1)[C@]1(C(C)(C)O)C[C@H](OC(C)=O)C(C)=C1[C@@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O.

What is the InChIKey of [(2S,4R,5R,5aS,6S,8S,9aS,10S,10aS)-2,5,6,8-tetraacetyloxy-10-benzoyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-oxo-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate?

The InChIKey is YKZZDRVIKKOWBI-XREQEZOYSA-N. The full InChI is InChI=1S/C41H46O14/c1-21-29(51-23(3)43)20-41(39(6,7)49)31(21)34(54-37(47)26-15-11-9-12-16-26)36(53-25(5)45)40(8)30(52-24(4)44)19-28(50-22(2)42)33(46)32(40)35(41)55-38(48)27-17-13-10-14-18-27/h9-18,28-30,32,34-36,49H,19-20H2,1-8H3/t28-,29-,30-,32+,34+,35-,36-,40+,41-/m0/s1.

What are the key properties of [(2S,4R,5R,5aS,6S,8S,9aS,10S,10aS)-2,5,6,8-tetraacetyloxy-10-benzoyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-oxo-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate?

[(2S,4R,5R,5aS,6S,8S,9aS,10S,10aS)-2,5,6,8-tetraacetyloxy-10-benzoyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-oxo-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate has a molecular weight of 762.81 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R,5R,5aS,6S,8S,9aS,10S,10aS)-2,5,6,8-tetraacetyloxy-10-benzoyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-oxo-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate is sourced from PubChem (CID 163028586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).