(6R,8aS)-6-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

C22H24F3NO4 — CID 169189904

IUPAC(6R,8aS)-6-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCOc1cc(C(F)(F)F)ccc1-c1oc(C(O)[C@@H]2CC[C@H]3CCC(=O)N3C2)cc1C
InChIInChI=1S/C22H24F3NO4/c1-12-9-18(20(28)13-3-5-15-6-8-19(27)26(15)11-13)30-21(12)16-7-4-14(22(23,24)25)10-17(16)29-2/h4,7,9-10,13,15,20,28H,3,5-6,8,11H2,1-2H3/t13-,15+,20?/m1/s1
InChIKeyOJSXXTPIBIKGED-FOQQBSBESA-N
MW423.43 g/mol
LogP4.72
Rot. Bonds4

About (6R,8aS)-6-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

(6R,8aS)-6-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 169189904) has the molecular formula C22H24F3NO4 and a molecular weight of 423.43 g/mol. Its IUPAC name is (6R,8aS)-6-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(6R,8aS)-6-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID169189904
Molecular FormulaC22H24F3NO4
Molecular Weight423.43 g/mol
Exact Mass423.17
IUPAC Name(6R,8aS)-6-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCOc1cc(C(F)(F)F)ccc1-c1oc(C(O)[C@@H]2CC[C@H]3CCC(=O)N3C2)cc1C
InChIInChI=1S/C22H24F3NO4/c1-12-9-18(20(28)13-3-5-15-6-8-19(27)26(15)11-13)30-21(12)16-7-4-14(22(23,24)25)10-17(16)29-2/h4,7,9-10,13,15,20,28H,3,5-6,8,11H2,1-2H3/t13-,15+,20?/m1/s1
InChIKeyOJSXXTPIBIKGED-FOQQBSBESA-N
XLogP4.72
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6R,8aS)-6-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,8aS)-6-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The IUPAC name of (6R,8aS)-6-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 169189904) is (6R,8aS)-6-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.
What is the SMILES notation for (6R,8aS)-6-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The canonical SMILES for (6R,8aS)-6-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is COc1cc(C(F)(F)F)ccc1-c1oc(C(O)[C@@H]2CC[C@H]3CCC(=O)N3C2)cc1C.
What is the InChIKey of (6R,8aS)-6-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is OJSXXTPIBIKGED-FOQQBSBESA-N. The full InChI is InChI=1S/C22H24F3NO4/c1-12-9-18(20(28)13-3-5-15-6-8-19(27)26(15)11-13)30-21(12)16-7-4-14(22(23,24)25)10-17(16)29-2/h4,7,9-10,13,15,20,28H,3,5-6,8,11H2,1-2H3/t13-,15+,20?/m1/s1.
What are the key properties of (6R,8aS)-6-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
(6R,8aS)-6-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 423.43 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8aS)-6-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 169189904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).