[(3aR,4aR,6R,8aR,9aR)-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] 4-fluorobenzoate

C22H23FO4 — CID 177383118

IUPAC[(3aR,4aR,6R,8aR,9aR)-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] 4-fluorobenzoate
SMILESC=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)c4ccc(F)cc4)C(=C)[C@@H]3C[C@H]12
InChIInChI=1S/C22H23FO4/c1-12-16-10-17-13(2)18(26-21(25)14-4-6-15(23)7-5-14)8-9-22(17,3)11-19(16)27-20(12)24/h4-7,16-19H,1-2,8-11H2,3H3/t16-,17+,18-,19-,22-/m1/s1
InChIKeyCAUAYJHHYXBYOG-ZPXGPAEQSA-N
MW370.42 g/mol
LogP4.22
Rot. Bonds2

About [(3aR,4aR,6R,8aR,9aR)-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] 4-fluorobenzoate

[(3aR,4aR,6R,8aR,9aR)-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] 4-fluorobenzoate (PubChem CID 177383118) has the molecular formula C22H23FO4 and a molecular weight of 370.42 g/mol. Its IUPAC name is [(3aR,4aR,6R,8aR,9aR)-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[(3aR,4aR,6R,8aR,9aR)-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] 4-fluorobenzoate
PubChem CID177383118
Molecular FormulaC22H23FO4
Molecular Weight370.42 g/mol
Exact Mass370.16
IUPAC Name[(3aR,4aR,6R,8aR,9aR)-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] 4-fluorobenzoate
SMILESC=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)c4ccc(F)cc4)C(=C)[C@@H]3C[C@H]12
InChIInChI=1S/C22H23FO4/c1-12-16-10-17-13(2)18(26-21(25)14-4-6-15(23)7-5-14)8-9-22(17,3)11-19(16)27-20(12)24/h4-7,16-19H,1-2,8-11H2,3H3/t16-,17+,18-,19-,22-/m1/s1
InChIKeyCAUAYJHHYXBYOG-ZPXGPAEQSA-N
XLogP4.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3aR,4aR,6R,8aR,9aR)-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] 4-fluorobenzoate with MolForge

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Related Compounds

[(3aR,4aS,6R,8S,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] 2-methylpropanoate
CID 57399824
5,8a-dimethyl-3-methylidene-3a,4,4a,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,7-dione
CID 4528511
(3aR,4aR,5R,8aS,9aR)-5,8a-dimethyl-3-methylidene-4,4a,5,6,7,8,9,9a-octahydro-3aH-benzo[f][1]benzofuran-2-one
CID 162926261
[(3aR,4aS,6R,8S,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] 3-methylbut-2-enoate
CID 56931699
cyclopropyl 4-fluorobenzoate
CID 126986458
(3aS,5R,8R,9aR)-5,8-dihydroxy-5,8-dimethyl-1-methylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
CID 22297379
(3aS,5R,5aR,8R,8aS,9aR)-5,8-dihydroxy-5,8-dimethyl-1-methylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
CID 636769
(8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-7-yl) acetate
CID 163075146
(6S,8R,8aR)-6,8-dihydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 118701350
(5,13-dimethyl-9,18-dimethylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-12-en-8-yl) acetate
CID 162885814
cyclopentyl 4-fluorobenzoate
CID 579482
(3aR,4aS,8R,8aR,9aR)-8-hydroxy-5,8a-dimethyl-3-methylidene-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
CID 163189296

Frequently Asked Questions

What is the IUPAC name of [(3aR,4aR,6R,8aR,9aR)-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] 4-fluorobenzoate?
The IUPAC name of [(3aR,4aR,6R,8aR,9aR)-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] 4-fluorobenzoate (CID 177383118) is [(3aR,4aR,6R,8aR,9aR)-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] 4-fluorobenzoate.
What is the SMILES notation for [(3aR,4aR,6R,8aR,9aR)-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] 4-fluorobenzoate?
The canonical SMILES for [(3aR,4aR,6R,8aR,9aR)-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] 4-fluorobenzoate is C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)c4ccc(F)cc4)C(=C)[C@@H]3C[C@H]12.
What is the InChIKey of [(3aR,4aR,6R,8aR,9aR)-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] 4-fluorobenzoate?
The InChIKey is CAUAYJHHYXBYOG-ZPXGPAEQSA-N. The full InChI is InChI=1S/C22H23FO4/c1-12-16-10-17-13(2)18(26-21(25)14-4-6-15(23)7-5-14)8-9-22(17,3)11-19(16)27-20(12)24/h4-7,16-19H,1-2,8-11H2,3H3/t16-,17+,18-,19-,22-/m1/s1.
What are the key properties of [(3aR,4aR,6R,8aR,9aR)-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] 4-fluorobenzoate?
[(3aR,4aR,6R,8aR,9aR)-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] 4-fluorobenzoate has a molecular weight of 370.42 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4aR,6R,8aR,9aR)-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] 4-fluorobenzoate is sourced from PubChem (CID 177383118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).