(2S,3S,8R,8aR)-8-[(4-methoxyphenyl)methoxy]-3-(2-methylprop-2-enyl)-2-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

C37H53NO4 — CID 139192238

About (2S,3S,8R,8aR)-8-[(4-methoxyphenyl)methoxy]-3-(2-methylprop-2-enyl)-2-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

(2S,3S,8R,8aR)-8-[(4-methoxyphenyl)methoxy]-3-(2-methylprop-2-enyl)-2-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 139192238) has the molecular formula C37H53NO4 and a molecular weight of 575.83 g/mol. Its IUPAC name is (2S,3S,8R,8aR)-8-[(4-methoxyphenyl)methoxy]-3-(2-methylprop-2-enyl)-2-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

• Compound Name: (2S,3S,8R,8aR)-8-[(4-methoxyphenyl)methoxy]-3-(2-methylprop-2-enyl)-2-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
• PubChem CID: 139192238
• Molecular Formula: C37H53NO4
• Molecular Weight: 575.83 g/mol
• Exact Mass: 575.40
• IUPAC Name: (2S,3S,8R,8aR)-8-[(4-methoxyphenyl)methoxy]-3-(2-methylprop-2-enyl)-2-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
• SMILES: C=C(C)C[C@H]1[C@@H](O[C@H](C)c2c(C(C)C)cc(C(C)C)cc2C(C)C)C[C@@H]2[C@H](OCc3ccc(OC)cc3)CCC(=O)N21
• InChI: InChI=1S/C37H53NO4/c1-22(2)17-32-35(42-26(9)37-30(24(5)6)18-28(23(3)4)19-31(37)25(7)8)20-33-34(15-16-36(39)38(32)33)41-21-27-11-13-29(40-10)14-12-27/h11-14,18-19,23-26,32-35H,1,15-17,20-21H2,2-10H3/t26-,32+,33-,34-,35+/m1/s1
• InChIKey: WBYHIIKZXBHCCR-TXKPASSSSA-N
• XLogP: 8.83
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.83
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,8R,8aR)-8-[(4-methoxyphenyl)methoxy]-3-(2-methylprop-2-enyl)-2-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?

The IUPAC name of (2S,3S,8R,8aR)-8-[(4-methoxyphenyl)methoxy]-3-(2-methylprop-2-enyl)-2-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 139192238) is (2S,3S,8R,8aR)-8-[(4-methoxyphenyl)methoxy]-3-(2-methylprop-2-enyl)-2-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

What is the SMILES notation for (2S,3S,8R,8aR)-8-[(4-methoxyphenyl)methoxy]-3-(2-methylprop-2-enyl)-2-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?

The canonical SMILES for (2S,3S,8R,8aR)-8-[(4-methoxyphenyl)methoxy]-3-(2-methylprop-2-enyl)-2-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is C=C(C)C[C@H]1[C@@H](O[C@H](C)c2c(C(C)C)cc(C(C)C)cc2C(C)C)C[C@@H]2[C@H](OCc3ccc(OC)cc3)CCC(=O)N21.

What is the InChIKey of (2S,3S,8R,8aR)-8-[(4-methoxyphenyl)methoxy]-3-(2-methylprop-2-enyl)-2-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?

The InChIKey is WBYHIIKZXBHCCR-TXKPASSSSA-N. The full InChI is InChI=1S/C37H53NO4/c1-22(2)17-32-35(42-26(9)37-30(24(5)6)18-28(23(3)4)19-31(37)25(7)8)20-33-34(15-16-36(39)38(32)33)41-21-27-11-13-29(40-10)14-12-27/h11-14,18-19,23-26,32-35H,1,15-17,20-21H2,2-10H3/t26-,32+,33-,34-,35+/m1/s1.

What are the key properties of (2S,3S,8R,8aR)-8-[(4-methoxyphenyl)methoxy]-3-(2-methylprop-2-enyl)-2-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?

(2S,3S,8R,8aR)-8-[(4-methoxyphenyl)methoxy]-3-(2-methylprop-2-enyl)-2-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 575.83 g/mol, XLogP of 8.83, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,8R,8aR)-8-[(4-methoxyphenyl)methoxy]-3-(2-methylprop-2-enyl)-2-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 139192238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).