ethyl 4-[(1R,3aS,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[4-(3-fluorophenyl)-5-methylcyclohexa-1,3-dien-1-yl]ethenyl]-1,9a-dimethyl-3-oxo-1,3a,4,4a,5,6,7,8,8a,9-decahydrobenzo[f][2]benzofuran-6-yl]butanoate

C35H45FO4 — CID 143673919

IUPACethyl 4-[(1R,3aS,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[4-(3-fluorophenyl)-5-methylcyclohexa-1,3-dien-1-yl]ethenyl]-1,9a-dimethyl-3-oxo-1,3a,4,4a,5,6,7,8,8a,9-decahydrobenzo[f][2]benzofuran-6-yl]butanoate
SMILESCCOC(=O)CCC[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]1C(=O)O[C@H](C)[C@@]1(C)[C@H]2/C=C/C1=CC=C(c2cccc(F)c2)C(C)C1
InChIInChI=1S/C35H45FO4/c1-5-39-33(37)11-6-8-24-13-16-30-27(19-24)21-32-34(38)40-23(3)35(32,4)31(30)17-14-25-12-15-29(22(2)18-25)26-9-7-10-28(36)20-26/h7,9-10,12,14-15,17,20,22-24,27,30-32H,5-6,8,11,13,16,18-19,21H2,1-4H3/b17-14+/t22?,23-,24-,27+,30-,31+,32-,35+/m1/s1
InChIKeyZIPVWYHTBGRHGB-LBFRKNRUSA-N
MW548.74 g/mol
LogP8.09
Rot. Bonds8

About ethyl 4-[(1R,3aS,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[4-(3-fluorophenyl)-5-methylcyclohexa-1,3-dien-1-yl]ethenyl]-1,9a-dimethyl-3-oxo-1,3a,4,4a,5,6,7,8,8a,9-decahydrobenzo[f][2]benzofuran-6-yl]butanoate

ethyl 4-[(1R,3aS,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[4-(3-fluorophenyl)-5-methylcyclohexa-1,3-dien-1-yl]ethenyl]-1,9a-dimethyl-3-oxo-1,3a,4,4a,5,6,7,8,8a,9-decahydrobenzo[f][2]benzofuran-6-yl]butanoate (PubChem CID 143673919) has the molecular formula C35H45FO4 and a molecular weight of 548.74 g/mol. Its IUPAC name is ethyl 4-[(1R,3aS,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[4-(3-fluorophenyl)-5-methylcyclohexa-1,3-dien-1-yl]ethenyl]-1,9a-dimethyl-3-oxo-1,3a,4,4a,5,6,7,8,8a,9-decahydrobenzo[f][2]benzofuran-6-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[(1R,3aS,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[4-(3-fluorophenyl)-5-methylcyclohexa-1,3-dien-1-yl]ethenyl]-1,9a-dimethyl-3-oxo-1,3a,4,4a,5,6,7,8,8a,9-decahydrobenzo[f][2]benzofuran-6-yl]butanoate
PubChem CID143673919
Molecular FormulaC35H45FO4
Molecular Weight548.74 g/mol
Exact Mass548.33
IUPAC Nameethyl 4-[(1R,3aS,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[4-(3-fluorophenyl)-5-methylcyclohexa-1,3-dien-1-yl]ethenyl]-1,9a-dimethyl-3-oxo-1,3a,4,4a,5,6,7,8,8a,9-decahydrobenzo[f][2]benzofuran-6-yl]butanoate
SMILESCCOC(=O)CCC[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]1C(=O)O[C@H](C)[C@@]1(C)[C@H]2/C=C/C1=CC=C(c2cccc(F)c2)C(C)C1
InChIInChI=1S/C35H45FO4/c1-5-39-33(37)11-6-8-24-13-16-30-27(19-24)21-32-34(38)40-23(3)35(32,4)31(30)17-14-25-12-15-29(22(2)18-25)26-9-7-10-28(36)20-26/h7,9-10,12,14-15,17,20,22-24,27,30-32H,5-6,8,11,13,16,18-19,21H2,1-4H3/b17-14+/t22?,23-,24-,27+,30-,31+,32-,35+/m1/s1
InChIKeyZIPVWYHTBGRHGB-LBFRKNRUSA-N
XLogP8.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.74
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[(1R,3aS,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[4-(3-fluorophenyl)-5-methylcyclohexa-1,3-dien-1-yl]ethenyl]-1,9a-dimethyl-3-oxo-1,3a,4,4a,5,6,7,8,8a,9-decahydrobenzo[f][2]benzofuran-6-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1R,3aS,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[4-(3-fluorophenyl)-5-methylcyclohexa-1,3-dien-1-yl]ethenyl]-1,9a-dimethyl-3-oxo-1,3a,4,4a,5,6,7,8,8a,9-decahydrobenzo[f][2]benzofuran-6-yl]butanoate?
The IUPAC name of ethyl 4-[(1R,3aS,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[4-(3-fluorophenyl)-5-methylcyclohexa-1,3-dien-1-yl]ethenyl]-1,9a-dimethyl-3-oxo-1,3a,4,4a,5,6,7,8,8a,9-decahydrobenzo[f][2]benzofuran-6-yl]butanoate (CID 143673919) is ethyl 4-[(1R,3aS,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[4-(3-fluorophenyl)-5-methylcyclohexa-1,3-dien-1-yl]ethenyl]-1,9a-dimethyl-3-oxo-1,3a,4,4a,5,6,7,8,8a,9-decahydrobenzo[f][2]benzofuran-6-yl]butanoate.
What is the SMILES notation for ethyl 4-[(1R,3aS,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[4-(3-fluorophenyl)-5-methylcyclohexa-1,3-dien-1-yl]ethenyl]-1,9a-dimethyl-3-oxo-1,3a,4,4a,5,6,7,8,8a,9-decahydrobenzo[f][2]benzofuran-6-yl]butanoate?
The canonical SMILES for ethyl 4-[(1R,3aS,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[4-(3-fluorophenyl)-5-methylcyclohexa-1,3-dien-1-yl]ethenyl]-1,9a-dimethyl-3-oxo-1,3a,4,4a,5,6,7,8,8a,9-decahydrobenzo[f][2]benzofuran-6-yl]butanoate is CCOC(=O)CCC[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]1C(=O)O[C@H](C)[C@@]1(C)[C@H]2/C=C/C1=CC=C(c2cccc(F)c2)C(C)C1.
What is the InChIKey of ethyl 4-[(1R,3aS,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[4-(3-fluorophenyl)-5-methylcyclohexa-1,3-dien-1-yl]ethenyl]-1,9a-dimethyl-3-oxo-1,3a,4,4a,5,6,7,8,8a,9-decahydrobenzo[f][2]benzofuran-6-yl]butanoate?
The InChIKey is ZIPVWYHTBGRHGB-LBFRKNRUSA-N. The full InChI is InChI=1S/C35H45FO4/c1-5-39-33(37)11-6-8-24-13-16-30-27(19-24)21-32-34(38)40-23(3)35(32,4)31(30)17-14-25-12-15-29(22(2)18-25)26-9-7-10-28(36)20-26/h7,9-10,12,14-15,17,20,22-24,27,30-32H,5-6,8,11,13,16,18-19,21H2,1-4H3/b17-14+/t22?,23-,24-,27+,30-,31+,32-,35+/m1/s1.
What are the key properties of ethyl 4-[(1R,3aS,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[4-(3-fluorophenyl)-5-methylcyclohexa-1,3-dien-1-yl]ethenyl]-1,9a-dimethyl-3-oxo-1,3a,4,4a,5,6,7,8,8a,9-decahydrobenzo[f][2]benzofuran-6-yl]butanoate?
ethyl 4-[(1R,3aS,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[4-(3-fluorophenyl)-5-methylcyclohexa-1,3-dien-1-yl]ethenyl]-1,9a-dimethyl-3-oxo-1,3a,4,4a,5,6,7,8,8a,9-decahydrobenzo[f][2]benzofuran-6-yl]butanoate has a molecular weight of 548.74 g/mol, XLogP of 8.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1R,3aS,4aS,6R,8aR,9S,9aS)-9-[(E)-2-[4-(3-fluorophenyl)-5-methylcyclohexa-1,3-dien-1-yl]ethenyl]-1,9a-dimethyl-3-oxo-1,3a,4,4a,5,6,7,8,8a,9-decahydrobenzo[f][2]benzofuran-6-yl]butanoate is sourced from PubChem (CID 143673919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).