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

C40H48O11 — CID 11399823

About [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-5,6-diacetyloxy-2-hydroxy-8-[(2S)-2-hydroxy-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-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-diacetyloxy-2-hydroxy-8-[(2S)-2-hydroxy-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate (PubChem CID 11399823) has the molecular formula C40H48O11 and a molecular weight of 704.81 g/mol. Its IUPAC name is [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-5,6-diacetyloxy-2-hydroxy-8-[(2S)-2-hydroxy-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-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-diacetyloxy-2-hydroxy-8-[(2S)-2-hydroxy-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate
• PubChem CID: 11399823
• Molecular Formula: C40H48O11
• Molecular Weight: 704.81 g/mol
• Exact Mass: 704.32
• IUPAC Name: [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-5,6-diacetyloxy-2-hydroxy-8-[(2S)-2-hydroxy-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate
• SMILES: C=C1[C@@H](OC(=O)[C@@H](O)Cc2ccccc2)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@]1(C(C)(C)O)C[C@H](O)C(C)=C1[C@@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O
• InChI: InChI=1S/C40H48O11/c1-22-28-20-40(38(5,6)47)21-30(44)23(2)33(40)34(51-36(45)27-16-12-9-13-17-27)35(49-25(4)42)39(28,7)32(48-24(3)41)19-31(22)50-37(46)29(43)18-26-14-10-8-11-15-26/h8-17,28-32,34-35,43-44,47H,1,18-21H2,2-7H3/t28-,29+,30+,31+,32+,34-,35+,39+,40+/m1/s1
• InChIKey: PPEDEOXTZMPONF-JXZWXXELSA-N
• XLogP: 4.42
• TPSA: 165.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.81
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-5,6-diacetyloxy-2-hydroxy-8-[(2S)-2-hydroxy-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-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-diacetyloxy-2-hydroxy-8-[(2S)-2-hydroxy-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate (CID 11399823) is [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-5,6-diacetyloxy-2-hydroxy-8-[(2S)-2-hydroxy-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-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-diacetyloxy-2-hydroxy-8-[(2S)-2-hydroxy-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-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-diacetyloxy-2-hydroxy-8-[(2S)-2-hydroxy-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate is C=C1[C@@H](OC(=O)[C@@H](O)Cc2ccccc2)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@]1(C(C)(C)O)C[C@H](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,9aR,10aS)-5,6-diacetyloxy-2-hydroxy-8-[(2S)-2-hydroxy-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate?

The InChIKey is PPEDEOXTZMPONF-JXZWXXELSA-N. The full InChI is InChI=1S/C40H48O11/c1-22-28-20-40(38(5,6)47)21-30(44)23(2)33(40)34(51-36(45)27-16-12-9-13-17-27)35(49-25(4)42)39(28,7)32(48-24(3)41)19-31(22)50-37(46)29(43)18-26-14-10-8-11-15-26/h8-17,28-32,34-35,43-44,47H,1,18-21H2,2-7H3/t28-,29+,30+,31+,32+,34-,35+,39+,40+/m1/s1.

What are the key properties of [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-5,6-diacetyloxy-2-hydroxy-8-[(2S)-2-hydroxy-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-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-diacetyloxy-2-hydroxy-8-[(2S)-2-hydroxy-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate has a molecular weight of 704.81 g/mol, XLogP of 4.42, 9 rotatable bonds, 3 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-diacetyloxy-2-hydroxy-8-[(2S)-2-hydroxy-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate is sourced from PubChem (CID 11399823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).