[(3aR,4R,5R,5aS,6S,8S,9aR,10aS)-4,5,6-triacetyloxy-3,5a-dimethyl-9-methylidene-3a-prop-1-en-2-yl-4,5,6,7,8,9a,10,10a-octahydro-1H-benzo[f]azulen-8-yl] (E)-3-phenylprop-2-enoate

C35H42O8 — CID 46211426

About [(3aR,4R,5R,5aS,6S,8S,9aR,10aS)-4,5,6-triacetyloxy-3,5a-dimethyl-9-methylidene-3a-prop-1-en-2-yl-4,5,6,7,8,9a,10,10a-octahydro-1H-benzo[f]azulen-8-yl] (E)-3-phenylprop-2-enoate

[(3aR,4R,5R,5aS,6S,8S,9aR,10aS)-4,5,6-triacetyloxy-3,5a-dimethyl-9-methylidene-3a-prop-1-en-2-yl-4,5,6,7,8,9a,10,10a-octahydro-1H-benzo[f]azulen-8-yl] (E)-3-phenylprop-2-enoate (PubChem CID 46211426) has the molecular formula C35H42O8 and a molecular weight of 590.71 g/mol. Its IUPAC name is [(3aR,4R,5R,5aS,6S,8S,9aR,10aS)-4,5,6-triacetyloxy-3,5a-dimethyl-9-methylidene-3a-prop-1-en-2-yl-4,5,6,7,8,9a,10,10a-octahydro-1H-benzo[f]azulen-8-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [(3aR,4R,5R,5aS,6S,8S,9aR,10aS)-4,5,6-triacetyloxy-3,5a-dimethyl-9-methylidene-3a-prop-1-en-2-yl-4,5,6,7,8,9a,10,10a-octahydro-1H-benzo[f]azulen-8-yl] (E)-3-phenylprop-2-enoate
• PubChem CID: 46211426
• Molecular Formula: C35H42O8
• Molecular Weight: 590.71 g/mol
• Exact Mass: 590.29
• IUPAC Name: [(3aR,4R,5R,5aS,6S,8S,9aR,10aS)-4,5,6-triacetyloxy-3,5a-dimethyl-9-methylidene-3a-prop-1-en-2-yl-4,5,6,7,8,9a,10,10a-octahydro-1H-benzo[f]azulen-8-yl] (E)-3-phenylprop-2-enoate
• SMILES: C=C1[C@@H](OC(=O)/C=C/c2ccccc2)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@@H]1CC=C(C)[C@@]1(C(=C)C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O
• InChI: InChI=1S/C35H42O8/c1-20(2)35-21(3)14-16-27(35)18-28-22(4)29(43-31(39)17-15-26-12-10-9-11-13-26)19-30(40-23(5)36)34(28,8)32(41-24(6)37)33(35)42-25(7)38/h9-15,17,27-30,32-33H,1,4,16,18-19H2,2-3,5-8H3/b17-15+/t27-,28+,29-,30-,32-,33-,34-,35+/m0/s1
• InChIKey: LLBLWJQORYXOPA-HTZOIYDQSA-N
• XLogP: 5.92
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.71
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 [(3aR,4R,5R,5aS,6S,8S,9aR,10aS)-4,5,6-triacetyloxy-3,5a-dimethyl-9-methylidene-3a-prop-1-en-2-yl-4,5,6,7,8,9a,10,10a-octahydro-1H-benzo[f]azulen-8-yl] (E)-3-phenylprop-2-enoate?

The IUPAC name of [(3aR,4R,5R,5aS,6S,8S,9aR,10aS)-4,5,6-triacetyloxy-3,5a-dimethyl-9-methylidene-3a-prop-1-en-2-yl-4,5,6,7,8,9a,10,10a-octahydro-1H-benzo[f]azulen-8-yl] (E)-3-phenylprop-2-enoate (CID 46211426) is [(3aR,4R,5R,5aS,6S,8S,9aR,10aS)-4,5,6-triacetyloxy-3,5a-dimethyl-9-methylidene-3a-prop-1-en-2-yl-4,5,6,7,8,9a,10,10a-octahydro-1H-benzo[f]azulen-8-yl] (E)-3-phenylprop-2-enoate.

What is the SMILES notation for [(3aR,4R,5R,5aS,6S,8S,9aR,10aS)-4,5,6-triacetyloxy-3,5a-dimethyl-9-methylidene-3a-prop-1-en-2-yl-4,5,6,7,8,9a,10,10a-octahydro-1H-benzo[f]azulen-8-yl] (E)-3-phenylprop-2-enoate?

The canonical SMILES for [(3aR,4R,5R,5aS,6S,8S,9aR,10aS)-4,5,6-triacetyloxy-3,5a-dimethyl-9-methylidene-3a-prop-1-en-2-yl-4,5,6,7,8,9a,10,10a-octahydro-1H-benzo[f]azulen-8-yl] (E)-3-phenylprop-2-enoate is C=C1[C@@H](OC(=O)/C=C/c2ccccc2)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@@H]1CC=C(C)[C@@]1(C(=C)C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O.

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

The InChIKey is LLBLWJQORYXOPA-HTZOIYDQSA-N. The full InChI is InChI=1S/C35H42O8/c1-20(2)35-21(3)14-16-27(35)18-28-22(4)29(43-31(39)17-15-26-12-10-9-11-13-26)19-30(40-23(5)36)34(28,8)32(41-24(6)37)33(35)42-25(7)38/h9-15,17,27-30,32-33H,1,4,16,18-19H2,2-3,5-8H3/b17-15+/t27-,28+,29-,30-,32-,33-,34-,35+/m0/s1.

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

[(3aR,4R,5R,5aS,6S,8S,9aR,10aS)-4,5,6-triacetyloxy-3,5a-dimethyl-9-methylidene-3a-prop-1-en-2-yl-4,5,6,7,8,9a,10,10a-octahydro-1H-benzo[f]azulen-8-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 590.71 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,5R,5aS,6S,8S,9aR,10aS)-4,5,6-triacetyloxy-3,5a-dimethyl-9-methylidene-3a-prop-1-en-2-yl-4,5,6,7,8,9a,10,10a-octahydro-1H-benzo[f]azulen-8-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 46211426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).