[(2E)-2-[(4aR,5R,8aS)-4a-methyl-8-methylidene-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ylidene]propyl] 2,2-dimethylpropanoate

C30H39F3O5 — CID 25158638

About [(2E)-2-[(4aR,5R,8aS)-4a-methyl-8-methylidene-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ylidene]propyl] 2,2-dimethylpropanoate

[(2E)-2-[(4aR,5R,8aS)-4a-methyl-8-methylidene-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ylidene]propyl] 2,2-dimethylpropanoate (PubChem CID 25158638) has the molecular formula C30H39F3O5 and a molecular weight of 536.63 g/mol. Its IUPAC name is [(2E)-2-[(4aR,5R,8aS)-4a-methyl-8-methylidene-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ylidene]propyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2E)-2-[(4aR,5R,8aS)-4a-methyl-8-methylidene-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ylidene]propyl] 2,2-dimethylpropanoate
• PubChem CID: 25158638
• Molecular Formula: C30H39F3O5
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.27
• IUPAC Name: [(2E)-2-[(4aR,5R,8aS)-4a-methyl-8-methylidene-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ylidene]propyl] 2,2-dimethylpropanoate
• SMILES: C=C1CC[C@@H](OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)[C@]2(C)CC/C(=C(/C)COC(=O)C(C)(C)C)C[C@@H]12
• InChI: InChI=1S/C30H39F3O5/c1-19-13-14-24(38-26(35)29(36-7,30(31,32)33)22-11-9-8-10-12-22)28(6)16-15-21(17-23(19)28)20(2)18-37-25(34)27(3,4)5/h8-12,23-24H,1,13-18H2,2-7H3/b21-20+/t23-,24+,28+,29+/m0/s1
• InChIKey: MOHZHBORJSIHNN-CSANXUCHSA-N
• XLogP: 7.06
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[(4aR,5R,8aS)-4a-methyl-8-methylidene-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ylidene]propyl] 2,2-dimethylpropanoate?

The IUPAC name of [(2E)-2-[(4aR,5R,8aS)-4a-methyl-8-methylidene-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ylidene]propyl] 2,2-dimethylpropanoate (CID 25158638) is [(2E)-2-[(4aR,5R,8aS)-4a-methyl-8-methylidene-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ylidene]propyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(2E)-2-[(4aR,5R,8aS)-4a-methyl-8-methylidene-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ylidene]propyl] 2,2-dimethylpropanoate?

The canonical SMILES for [(2E)-2-[(4aR,5R,8aS)-4a-methyl-8-methylidene-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ylidene]propyl] 2,2-dimethylpropanoate is C=C1CC[C@@H](OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)[C@]2(C)CC/C(=C(/C)COC(=O)C(C)(C)C)C[C@@H]12.

What is the InChIKey of [(2E)-2-[(4aR,5R,8aS)-4a-methyl-8-methylidene-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ylidene]propyl] 2,2-dimethylpropanoate?

The InChIKey is MOHZHBORJSIHNN-CSANXUCHSA-N. The full InChI is InChI=1S/C30H39F3O5/c1-19-13-14-24(38-26(35)29(36-7,30(31,32)33)22-11-9-8-10-12-22)28(6)16-15-21(17-23(19)28)20(2)18-37-25(34)27(3,4)5/h8-12,23-24H,1,13-18H2,2-7H3/b21-20+/t23-,24+,28+,29+/m0/s1.

What are the key properties of [(2E)-2-[(4aR,5R,8aS)-4a-methyl-8-methylidene-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ylidene]propyl] 2,2-dimethylpropanoate?

[(2E)-2-[(4aR,5R,8aS)-4a-methyl-8-methylidene-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ylidene]propyl] 2,2-dimethylpropanoate has a molecular weight of 536.63 g/mol, XLogP of 7.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E)-2-[(4aR,5R,8aS)-4a-methyl-8-methylidene-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ylidene]propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 25158638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).