4-[(3R,4aR,9bS)-7-ethoxy-6-fluoro-1,2,3,4,4a,9b-hexahydrodibenzofuran-3-yl]cyclohexan-1-one;(3R,4aR,9bS)-7-ethoxy-6-fluoro-3-[4-(methoxymethylidene)cyclohexyl]-1,2,3,4,4a,9b-hexahydrodibenzofuran

C42H54F2O6 — CID 161126258

IUPAC4-[(3R,4aR,9bS)-7-ethoxy-6-fluoro-1,2,3,4,4a,9b-hexahydrodibenzofuran-3-yl]cyclohexan-1-one;(3R,4aR,9bS)-7-ethoxy-6-fluoro-3-[4-(methoxymethylidene)cyclohexyl]-1,2,3,4,4a,9b-hexahydrodibenzofuran
SMILESCCOc1ccc2c(c1F)O[C@@H]1C[C@H](C3CCC(=COC)CC3)CC[C@@H]21.CCOc1ccc2c(c1F)O[C@@H]1C[C@H](C3CCC(=O)CC3)CC[C@@H]21
InChIInChI=1S/C22H29FO3.C20H25FO3/c1-3-25-19-11-10-18-17-9-8-16(12-20(17)26-22(18)21(19)23)15-6-4-14(5-7-15)13-24-2;1-2-23-17-10-9-16-15-8-5-13(12-3-6-14(22)7-4-12)11-18(15)24-20(16)19(17)21/h10-11,13,15-17,20H,3-9,12H2,1-2H3;9-10,12-13,15,18H,2-8,11H2,1H3/b14-13-;/t15?,16-,17+,20-;13-,15+,18-/m11/s1
InChIKeyULPCQTXBTMEJBV-YHMFMDCNSA-N
MW692.88 g/mol
LogP10.22
Rot. Bonds7

About 4-[(3R,4aR,9bS)-7-ethoxy-6-fluoro-1,2,3,4,4a,9b-hexahydrodibenzofuran-3-yl]cyclohexan-1-one;(3R,4aR,9bS)-7-ethoxy-6-fluoro-3-[4-(methoxymethylidene)cyclohexyl]-1,2,3,4,4a,9b-hexahydrodibenzofuran

4-[(3R,4aR,9bS)-7-ethoxy-6-fluoro-1,2,3,4,4a,9b-hexahydrodibenzofuran-3-yl]cyclohexan-1-one;(3R,4aR,9bS)-7-ethoxy-6-fluoro-3-[4-(methoxymethylidene)cyclohexyl]-1,2,3,4,4a,9b-hexahydrodibenzofuran (PubChem CID 161126258) has the molecular formula C42H54F2O6 and a molecular weight of 692.88 g/mol. Its IUPAC name is 4-[(3R,4aR,9bS)-7-ethoxy-6-fluoro-1,2,3,4,4a,9b-hexahydrodibenzofuran-3-yl]cyclohexan-1-one;(3R,4aR,9bS)-7-ethoxy-6-fluoro-3-[4-(methoxymethylidene)cyclohexyl]-1,2,3,4,4a,9b-hexahydrodibenzofuran.

Molecular Properties

Compound Name4-[(3R,4aR,9bS)-7-ethoxy-6-fluoro-1,2,3,4,4a,9b-hexahydrodibenzofuran-3-yl]cyclohexan-1-one;(3R,4aR,9bS)-7-ethoxy-6-fluoro-3-[4-(methoxymethylidene)cyclohexyl]-1,2,3,4,4a,9b-hexahydrodibenzofuran
PubChem CID161126258
Molecular FormulaC42H54F2O6
Molecular Weight692.88 g/mol
Exact Mass692.39
IUPAC Name4-[(3R,4aR,9bS)-7-ethoxy-6-fluoro-1,2,3,4,4a,9b-hexahydrodibenzofuran-3-yl]cyclohexan-1-one;(3R,4aR,9bS)-7-ethoxy-6-fluoro-3-[4-(methoxymethylidene)cyclohexyl]-1,2,3,4,4a,9b-hexahydrodibenzofuran
SMILESCCOc1ccc2c(c1F)O[C@@H]1C[C@H](C3CCC(=COC)CC3)CC[C@@H]21.CCOc1ccc2c(c1F)O[C@@H]1C[C@H](C3CCC(=O)CC3)CC[C@@H]21
InChIInChI=1S/C22H29FO3.C20H25FO3/c1-3-25-19-11-10-18-17-9-8-16(12-20(17)26-22(18)21(19)23)15-6-4-14(5-7-15)13-24-2;1-2-23-17-10-9-16-15-8-5-13(12-3-6-14(22)7-4-12)11-18(15)24-20(16)19(17)21/h10-11,13,15-17,20H,3-9,12H2,1-2H3;9-10,12-13,15,18H,2-8,11H2,1H3/b14-13-;/t15?,16-,17+,20-;13-,15+,18-/m11/s1
InChIKeyULPCQTXBTMEJBV-YHMFMDCNSA-N
XLogP10.22
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.88
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 4-[(3R,4aR,9bS)-7-ethoxy-6-fluoro-1,2,3,4,4a,9b-hexahydrodibenzofuran-3-yl]cyclohexan-1-one;(3R,4aR,9bS)-7-ethoxy-6-fluoro-3-[4-(methoxymethylidene)cyclohexyl]-1,2,3,4,4a,9b-hexahydrodibenzofuran with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4aR,9bS)-7-ethoxy-6-fluoro-1,2,3,4,4a,9b-hexahydrodibenzofuran-3-yl]cyclohexan-1-one;(3R,4aR,9bS)-7-ethoxy-6-fluoro-3-[4-(methoxymethylidene)cyclohexyl]-1,2,3,4,4a,9b-hexahydrodibenzofuran?
The IUPAC name of 4-[(3R,4aR,9bS)-7-ethoxy-6-fluoro-1,2,3,4,4a,9b-hexahydrodibenzofuran-3-yl]cyclohexan-1-one;(3R,4aR,9bS)-7-ethoxy-6-fluoro-3-[4-(methoxymethylidene)cyclohexyl]-1,2,3,4,4a,9b-hexahydrodibenzofuran (CID 161126258) is 4-[(3R,4aR,9bS)-7-ethoxy-6-fluoro-1,2,3,4,4a,9b-hexahydrodibenzofuran-3-yl]cyclohexan-1-one;(3R,4aR,9bS)-7-ethoxy-6-fluoro-3-[4-(methoxymethylidene)cyclohexyl]-1,2,3,4,4a,9b-hexahydrodibenzofuran.
What is the SMILES notation for 4-[(3R,4aR,9bS)-7-ethoxy-6-fluoro-1,2,3,4,4a,9b-hexahydrodibenzofuran-3-yl]cyclohexan-1-one;(3R,4aR,9bS)-7-ethoxy-6-fluoro-3-[4-(methoxymethylidene)cyclohexyl]-1,2,3,4,4a,9b-hexahydrodibenzofuran?
The canonical SMILES for 4-[(3R,4aR,9bS)-7-ethoxy-6-fluoro-1,2,3,4,4a,9b-hexahydrodibenzofuran-3-yl]cyclohexan-1-one;(3R,4aR,9bS)-7-ethoxy-6-fluoro-3-[4-(methoxymethylidene)cyclohexyl]-1,2,3,4,4a,9b-hexahydrodibenzofuran is CCOc1ccc2c(c1F)O[C@@H]1C[C@H](C3CCC(=COC)CC3)CC[C@@H]21.CCOc1ccc2c(c1F)O[C@@H]1C[C@H](C3CCC(=O)CC3)CC[C@@H]21.
What is the InChIKey of 4-[(3R,4aR,9bS)-7-ethoxy-6-fluoro-1,2,3,4,4a,9b-hexahydrodibenzofuran-3-yl]cyclohexan-1-one;(3R,4aR,9bS)-7-ethoxy-6-fluoro-3-[4-(methoxymethylidene)cyclohexyl]-1,2,3,4,4a,9b-hexahydrodibenzofuran?
The InChIKey is ULPCQTXBTMEJBV-YHMFMDCNSA-N. The full InChI is InChI=1S/C22H29FO3.C20H25FO3/c1-3-25-19-11-10-18-17-9-8-16(12-20(17)26-22(18)21(19)23)15-6-4-14(5-7-15)13-24-2;1-2-23-17-10-9-16-15-8-5-13(12-3-6-14(22)7-4-12)11-18(15)24-20(16)19(17)21/h10-11,13,15-17,20H,3-9,12H2,1-2H3;9-10,12-13,15,18H,2-8,11H2,1H3/b14-13-;/t15?,16-,17+,20-;13-,15+,18-/m11/s1.
What are the key properties of 4-[(3R,4aR,9bS)-7-ethoxy-6-fluoro-1,2,3,4,4a,9b-hexahydrodibenzofuran-3-yl]cyclohexan-1-one;(3R,4aR,9bS)-7-ethoxy-6-fluoro-3-[4-(methoxymethylidene)cyclohexyl]-1,2,3,4,4a,9b-hexahydrodibenzofuran?
4-[(3R,4aR,9bS)-7-ethoxy-6-fluoro-1,2,3,4,4a,9b-hexahydrodibenzofuran-3-yl]cyclohexan-1-one;(3R,4aR,9bS)-7-ethoxy-6-fluoro-3-[4-(methoxymethylidene)cyclohexyl]-1,2,3,4,4a,9b-hexahydrodibenzofuran has a molecular weight of 692.88 g/mol, XLogP of 10.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4aR,9bS)-7-ethoxy-6-fluoro-1,2,3,4,4a,9b-hexahydrodibenzofuran-3-yl]cyclohexan-1-one;(3R,4aR,9bS)-7-ethoxy-6-fluoro-3-[4-(methoxymethylidene)cyclohexyl]-1,2,3,4,4a,9b-hexahydrodibenzofuran is sourced from PubChem (CID 161126258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).