methyl 2-[(5R,8S,8aR)-3,8-dimethyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate

C24H27F3O3 — CID 134612971

IUPACmethyl 2-[(5R,8S,8aR)-3,8-dimethyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@H](C)[C@H]2C(=C(C)C(=O)C2Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C24H27F3O3/c1-13-8-9-17(14(2)23(29)30-4)12-19-15(3)22(28)20(21(13)19)11-16-6-5-7-18(10-16)24(25,26)27/h5-7,10,13,17,20-21H,2,8-9,11-12H2,1,3-4H3/t13-,17+,20?,21-/m0/s1
InChIKeyMFNZZNGMKJLTPU-ODALGNTRSA-N
MW420.47 g/mol
LogP5.54
Rot. Bonds4

About methyl 2-[(5R,8S,8aR)-3,8-dimethyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate

methyl 2-[(5R,8S,8aR)-3,8-dimethyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate (PubChem CID 134612971) has the molecular formula C24H27F3O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is methyl 2-[(5R,8S,8aR)-3,8-dimethyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(5R,8S,8aR)-3,8-dimethyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate
PubChem CID134612971
Molecular FormulaC24H27F3O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Namemethyl 2-[(5R,8S,8aR)-3,8-dimethyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@H](C)[C@H]2C(=C(C)C(=O)C2Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C24H27F3O3/c1-13-8-9-17(14(2)23(29)30-4)12-19-15(3)22(28)20(21(13)19)11-16-6-5-7-18(10-16)24(25,26)27/h5-7,10,13,17,20-21H,2,8-9,11-12H2,1,3-4H3/t13-,17+,20?,21-/m0/s1
InChIKeyMFNZZNGMKJLTPU-ODALGNTRSA-N
XLogP5.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.47
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[(5R,8S,8aR)-3,8-dimethyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5R,8S,8aR)-3,8-dimethyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(5R,8S,8aR)-3,8-dimethyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate (CID 134612971) is methyl 2-[(5R,8S,8aR)-3,8-dimethyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(5R,8S,8aR)-3,8-dimethyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(5R,8S,8aR)-3,8-dimethyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1CC[C@H](C)[C@H]2C(=C(C)C(=O)C2Cc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of methyl 2-[(5R,8S,8aR)-3,8-dimethyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate?
The InChIKey is MFNZZNGMKJLTPU-ODALGNTRSA-N. The full InChI is InChI=1S/C24H27F3O3/c1-13-8-9-17(14(2)23(29)30-4)12-19-15(3)22(28)20(21(13)19)11-16-6-5-7-18(10-16)24(25,26)27/h5-7,10,13,17,20-21H,2,8-9,11-12H2,1,3-4H3/t13-,17+,20?,21-/m0/s1.
What are the key properties of methyl 2-[(5R,8S,8aR)-3,8-dimethyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate?
methyl 2-[(5R,8S,8aR)-3,8-dimethyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate has a molecular weight of 420.47 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5R,8S,8aR)-3,8-dimethyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate is sourced from PubChem (CID 134612971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).