ethyl 3-[(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]propanoate

C34H43FO4 — CID 143673973

IUPACethyl 3-[(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]propanoate
SMILESCCOC(=O)CC[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/C34H43FO4/c1-5-38-32(36)16-12-24-10-14-29-26(18-24)20-31-33(37)39-22(3)34(31,4)30(29)15-11-23-9-13-28(21(2)17-23)25-7-6-8-27(35)19-25/h6-9,11,13,15,19,21-22,24,26,29-31H,5,10,12,14,16-18,20H2,1-4H3/b15-11+/t21?,22-,24-,26+,29-,30+,31-,34+/m1/s1
InChIKeyUASAWSQGIRZHAL-ZECLIJDSSA-N
MW534.71 g/mol
LogP7.70
Rot. Bonds7

About ethyl 3-[(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]propanoate

ethyl 3-[(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]propanoate (PubChem CID 143673973) has the molecular formula C34H43FO4 and a molecular weight of 534.71 g/mol. Its IUPAC name is ethyl 3-[(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]propanoate.

Molecular Properties

Compound Nameethyl 3-[(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]propanoate
PubChem CID143673973
Molecular FormulaC34H43FO4
Molecular Weight534.71 g/mol
Exact Mass534.31
IUPAC Nameethyl 3-[(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]propanoate
SMILESCCOC(=O)CC[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/C34H43FO4/c1-5-38-32(36)16-12-24-10-14-29-26(18-24)20-31-33(37)39-22(3)34(31,4)30(29)15-11-23-9-13-28(21(2)17-23)25-7-6-8-27(35)19-25/h6-9,11,13,15,19,21-22,24,26,29-31H,5,10,12,14,16-18,20H2,1-4H3/b15-11+/t21?,22-,24-,26+,29-,30+,31-,34+/m1/s1
InChIKeyUASAWSQGIRZHAL-ZECLIJDSSA-N
XLogP7.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.71
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[(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]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(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]propanoate?
The IUPAC name of ethyl 3-[(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]propanoate (CID 143673973) is ethyl 3-[(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]propanoate.
What is the SMILES notation for ethyl 3-[(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]propanoate?
The canonical SMILES for ethyl 3-[(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]propanoate is CCOC(=O)CC[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 3-[(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]propanoate?
The InChIKey is UASAWSQGIRZHAL-ZECLIJDSSA-N. The full InChI is InChI=1S/C34H43FO4/c1-5-38-32(36)16-12-24-10-14-29-26(18-24)20-31-33(37)39-22(3)34(31,4)30(29)15-11-23-9-13-28(21(2)17-23)25-7-6-8-27(35)19-25/h6-9,11,13,15,19,21-22,24,26,29-31H,5,10,12,14,16-18,20H2,1-4H3/b15-11+/t21?,22-,24-,26+,29-,30+,31-,34+/m1/s1.
What are the key properties of ethyl 3-[(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]propanoate?
ethyl 3-[(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]propanoate has a molecular weight of 534.71 g/mol, XLogP of 7.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(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]propanoate is sourced from PubChem (CID 143673973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).