[(1R,3R,5S,6aR,7S,8S,10R,10aR)-1,3,5-triacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-2,3,5,6,6a,8,9,10-octahydro-1H-cyclopenta[i]naphthalen-10-yl] (E)-3-phenylprop-2-enoate

C36H44O8 — CID 162874799

About [(1R,3R,5S,6aR,7S,8S,10R,10aR)-1,3,5-triacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-2,3,5,6,6a,8,9,10-octahydro-1H-cyclopenta[i]naphthalen-10-yl] (E)-3-phenylprop-2-enoate

[(1R,3R,5S,6aR,7S,8S,10R,10aR)-1,3,5-triacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-2,3,5,6,6a,8,9,10-octahydro-1H-cyclopenta[i]naphthalen-10-yl] (E)-3-phenylprop-2-enoate (PubChem CID 162874799) has the molecular formula C36H44O8 and a molecular weight of 604.74 g/mol. Its IUPAC name is [(1R,3R,5S,6aR,7S,8S,10R,10aR)-1,3,5-triacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-2,3,5,6,6a,8,9,10-octahydro-1H-cyclopenta[i]naphthalen-10-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [(1R,3R,5S,6aR,7S,8S,10R,10aR)-1,3,5-triacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-2,3,5,6,6a,8,9,10-octahydro-1H-cyclopenta[i]naphthalen-10-yl] (E)-3-phenylprop-2-enoate
• PubChem CID: 162874799
• Molecular Formula: C36H44O8
• Molecular Weight: 604.74 g/mol
• Exact Mass: 604.30
• IUPAC Name: [(1R,3R,5S,6aR,7S,8S,10R,10aR)-1,3,5-triacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-2,3,5,6,6a,8,9,10-octahydro-1H-cyclopenta[i]naphthalen-10-yl] (E)-3-phenylprop-2-enoate
• SMILES: C=C/C(C)=C/C[C@]1(C)[C@H]2C[C@H](OC(C)=O)C=C3[C@H](OC(C)=O)C[C@@H](OC(C)=O)[C@@]32[C@H](OC(=O)/C=C/c2ccccc2)C[C@@H]1C
• InChI: InChI=1S/C36H44O8/c1-8-22(2)16-17-35(7)23(3)18-32(44-34(40)15-14-27-12-10-9-11-13-27)36-29(19-28(20-31(35)36)41-24(4)37)30(42-25(5)38)21-33(36)43-26(6)39/h8-16,19,23,28,30-33H,1,17-18,20-21H2,2-7H3/b15-14+,22-16+/t23-,28+,30+,31+,32+,33+,35-,36-/m0/s1
• InChIKey: UDATWLGMZMEEEU-KPCMUHICSA-N
• XLogP: 6.31
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.74
LogP ≤ 5	6.31
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,5S,6aR,7S,8S,10R,10aR)-1,3,5-triacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-2,3,5,6,6a,8,9,10-octahydro-1H-cyclopenta[i]naphthalen-10-yl] (E)-3-phenylprop-2-enoate?

The IUPAC name of [(1R,3R,5S,6aR,7S,8S,10R,10aR)-1,3,5-triacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-2,3,5,6,6a,8,9,10-octahydro-1H-cyclopenta[i]naphthalen-10-yl] (E)-3-phenylprop-2-enoate (CID 162874799) is [(1R,3R,5S,6aR,7S,8S,10R,10aR)-1,3,5-triacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-2,3,5,6,6a,8,9,10-octahydro-1H-cyclopenta[i]naphthalen-10-yl] (E)-3-phenylprop-2-enoate.

What is the SMILES notation for [(1R,3R,5S,6aR,7S,8S,10R,10aR)-1,3,5-triacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-2,3,5,6,6a,8,9,10-octahydro-1H-cyclopenta[i]naphthalen-10-yl] (E)-3-phenylprop-2-enoate?

The canonical SMILES for [(1R,3R,5S,6aR,7S,8S,10R,10aR)-1,3,5-triacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-2,3,5,6,6a,8,9,10-octahydro-1H-cyclopenta[i]naphthalen-10-yl] (E)-3-phenylprop-2-enoate is C=C/C(C)=C/C[C@]1(C)[C@H]2C[C@H](OC(C)=O)C=C3[C@H](OC(C)=O)C[C@@H](OC(C)=O)[C@@]32[C@H](OC(=O)/C=C/c2ccccc2)C[C@@H]1C.

What is the InChIKey of [(1R,3R,5S,6aR,7S,8S,10R,10aR)-1,3,5-triacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-2,3,5,6,6a,8,9,10-octahydro-1H-cyclopenta[i]naphthalen-10-yl] (E)-3-phenylprop-2-enoate?

The InChIKey is UDATWLGMZMEEEU-KPCMUHICSA-N. The full InChI is InChI=1S/C36H44O8/c1-8-22(2)16-17-35(7)23(3)18-32(44-34(40)15-14-27-12-10-9-11-13-27)36-29(19-28(20-31(35)36)41-24(4)37)30(42-25(5)38)21-33(36)43-26(6)39/h8-16,19,23,28,30-33H,1,17-18,20-21H2,2-7H3/b15-14+,22-16+/t23-,28+,30+,31+,32+,33+,35-,36-/m0/s1.

What are the key properties of [(1R,3R,5S,6aR,7S,8S,10R,10aR)-1,3,5-triacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-2,3,5,6,6a,8,9,10-octahydro-1H-cyclopenta[i]naphthalen-10-yl] (E)-3-phenylprop-2-enoate?

[(1R,3R,5S,6aR,7S,8S,10R,10aR)-1,3,5-triacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-2,3,5,6,6a,8,9,10-octahydro-1H-cyclopenta[i]naphthalen-10-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 604.74 g/mol, XLogP of 6.31, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,5S,6aR,7S,8S,10R,10aR)-1,3,5-triacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-2,3,5,6,6a,8,9,10-octahydro-1H-cyclopenta[i]naphthalen-10-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 162874799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).