[(2S,4R,5R,5aS,6S,8S,9aR,10aS)-5,6,8-triacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate

C42H48O11 — CID 11422726

About [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-5,6,8-triacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate

[(2S,4R,5R,5aS,6S,8S,9aR,10aS)-5,6,8-triacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate (PubChem CID 11422726) has the molecular formula C42H48O11 and a molecular weight of 728.84 g/mol. Its IUPAC name is [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-5,6,8-triacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2-[(E)-3-phenylprop-2-enoyl]oxy-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,9aR,10aS)-5,6,8-triacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate
• PubChem CID: 11422726
• Molecular Formula: C42H48O11
• Molecular Weight: 728.84 g/mol
• Exact Mass: 728.32
• IUPAC Name: [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-5,6,8-triacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate
• SMILES: C=C1[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@]1(C(C)(C)O)C[C@H](OC(=O)/C=C/c3ccccc3)C(C)=C1[C@@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O
• InChI: InChI=1S/C42H48O11/c1-24-31-22-42(40(6,7)48)23-33(52-35(46)20-19-29-15-11-9-12-16-29)25(2)36(42)37(53-39(47)30-17-13-10-14-18-30)38(51-28(5)45)41(31,8)34(50-27(4)44)21-32(24)49-26(3)43/h9-20,31-34,37-38,48H,1,21-23H2,2-8H3/b20-19+/t31-,32+,33+,34+,37-,38+,41+,42+/m1/s1
• InChIKey: UQCSSYFNFOBDLY-MHXMLUCXSA-N
• XLogP: 6.10
• TPSA: 151.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.84
LogP ≤ 5	6.10
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': '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,8S,9aR,10aS)-5,6,8-triacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2-[(E)-3-phenylprop-2-enoyl]oxy-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,9aR,10aS)-5,6,8-triacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate (CID 11422726) is [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-5,6,8-triacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2-[(E)-3-phenylprop-2-enoyl]oxy-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,9aR,10aS)-5,6,8-triacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2-[(E)-3-phenylprop-2-enoyl]oxy-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,9aR,10aS)-5,6,8-triacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate is C=C1[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@]1(C(C)(C)O)C[C@H](OC(=O)/C=C/c3ccccc3)C(C)=C1[C@@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O.

What is the InChIKey of [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-5,6,8-triacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate?

The InChIKey is UQCSSYFNFOBDLY-MHXMLUCXSA-N. The full InChI is InChI=1S/C42H48O11/c1-24-31-22-42(40(6,7)48)23-33(52-35(46)20-19-29-15-11-9-12-16-29)25(2)36(42)37(53-39(47)30-17-13-10-14-18-30)38(51-28(5)45)41(31,8)34(50-27(4)44)21-32(24)49-26(3)43/h9-20,31-34,37-38,48H,1,21-23H2,2-8H3/b20-19+/t31-,32+,33+,34+,37-,38+,41+,42+/m1/s1.

What are the key properties of [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-5,6,8-triacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate?

[(2S,4R,5R,5aS,6S,8S,9aR,10aS)-5,6,8-triacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate has a molecular weight of 728.84 g/mol, XLogP of 6.10, 9 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,8S,9aR,10aS)-5,6,8-triacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate is sourced from PubChem (CID 11422726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).