(3S,3aR,4aR,5S,8aR,9aR)-3-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one

C26H33FNO3+ — CID 11875618

IUPAC(3S,3aR,4aR,5S,8aR,9aR)-3-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
SMILESC[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CC=C(c2ccc(F)cc2)CC1
InChIInChI=1S/C26H32FNO3/c1-25-9-2-10-26(16-30-26)23(25)13-20-21(24(29)31-22(20)14-25)15-28-11-7-18(8-12-28)17-3-5-19(27)6-4-17/h3-7,20-23H,2,8-16H2,1H3/p+1/t20-,21-,22-,23-,25-,26-/m1/s1
InChIKeyMHXARIVPIJEABA-WJXVZKHPSA-O
MW426.55 g/mol
LogP3.02
Rot. Bonds3

About (3S,3aR,4aR,5S,8aR,9aR)-3-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one

(3S,3aR,4aR,5S,8aR,9aR)-3-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one (PubChem CID 11875618) has the molecular formula C26H33FNO3+ and a molecular weight of 426.55 g/mol. Its IUPAC name is (3S,3aR,4aR,5S,8aR,9aR)-3-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one.

Molecular Properties

Compound Name(3S,3aR,4aR,5S,8aR,9aR)-3-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
PubChem CID11875618
Molecular FormulaC26H33FNO3+
Molecular Weight426.55 g/mol
Exact Mass426.24
IUPAC Name(3S,3aR,4aR,5S,8aR,9aR)-3-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
SMILESC[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CC=C(c2ccc(F)cc2)CC1
InChIInChI=1S/C26H32FNO3/c1-25-9-2-10-26(16-30-26)23(25)13-20-21(24(29)31-22(20)14-25)15-28-11-7-18(8-12-28)17-3-5-19(27)6-4-17/h3-7,20-23H,2,8-16H2,1H3/p+1/t20-,21-,22-,23-,25-,26-/m1/s1
InChIKeyMHXARIVPIJEABA-WJXVZKHPSA-O
XLogP3.02
TPSA43.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3S,3aR,4aR,5S,8aR,9aR)-3-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4aR,5S,8aR,9aR)-3-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The IUPAC name of (3S,3aR,4aR,5S,8aR,9aR)-3-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one (CID 11875618) is (3S,3aR,4aR,5S,8aR,9aR)-3-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one.
What is the SMILES notation for (3S,3aR,4aR,5S,8aR,9aR)-3-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The canonical SMILES for (3S,3aR,4aR,5S,8aR,9aR)-3-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one is C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CC=C(c2ccc(F)cc2)CC1.
What is the InChIKey of (3S,3aR,4aR,5S,8aR,9aR)-3-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The InChIKey is MHXARIVPIJEABA-WJXVZKHPSA-O. The full InChI is InChI=1S/C26H32FNO3/c1-25-9-2-10-26(16-30-26)23(25)13-20-21(24(29)31-22(20)14-25)15-28-11-7-18(8-12-28)17-3-5-19(27)6-4-17/h3-7,20-23H,2,8-16H2,1H3/p+1/t20-,21-,22-,23-,25-,26-/m1/s1.
What are the key properties of (3S,3aR,4aR,5S,8aR,9aR)-3-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
(3S,3aR,4aR,5S,8aR,9aR)-3-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one has a molecular weight of 426.55 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4aR,5S,8aR,9aR)-3-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one is sourced from PubChem (CID 11875618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).