(1R,3S,6S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(cyclohexen-1-ylmethyl)-1-ethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

C35H49NO3Si — CID 101199429

About (1R,3S,6S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(cyclohexen-1-ylmethyl)-1-ethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

(1R,3S,6S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(cyclohexen-1-ylmethyl)-1-ethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 101199429) has the molecular formula C35H49NO3Si and a molecular weight of 559.87 g/mol. Its IUPAC name is (1R,3S,6S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(cyclohexen-1-ylmethyl)-1-ethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

• Compound Name: (1R,3S,6S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(cyclohexen-1-ylmethyl)-1-ethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
• PubChem CID: 101199429
• Molecular Formula: C35H49NO3Si
• Molecular Weight: 559.87 g/mol
• Exact Mass: 559.35
• IUPAC Name: (1R,3S,6S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(cyclohexen-1-ylmethyl)-1-ethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
• SMILES: CC[C@@H]1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N2C(=O)[C@@H](CC3=CCCCC3)C[C@H](OC)[C@H]12
• InChI: InChI=1S/C35H49NO3Si/c1-6-27-23-29(36-33(27)32(38-5)24-28(34(36)37)22-26-16-10-7-11-17-26)25-39-40(35(2,3)4,30-18-12-8-13-19-30)31-20-14-9-15-21-31/h8-9,12-16,18-21,27-29,32-33H,6-7,10-11,17,22-25H2,1-5H3/t27-,28+,29+,32+,33+/m1/s1
• InChIKey: PWXDGXZHVPLDNI-NWFBNIHCSA-N
• XLogP: 6.48
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.87
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3S,6S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(cyclohexen-1-ylmethyl)-1-ethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?

The IUPAC name of (1R,3S,6S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(cyclohexen-1-ylmethyl)-1-ethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 101199429) is (1R,3S,6S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(cyclohexen-1-ylmethyl)-1-ethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

What is the SMILES notation for (1R,3S,6S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(cyclohexen-1-ylmethyl)-1-ethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?

The canonical SMILES for (1R,3S,6S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(cyclohexen-1-ylmethyl)-1-ethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is CC[C@@H]1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N2C(=O)[C@@H](CC3=CCCCC3)C[C@H](OC)[C@H]12.

What is the InChIKey of (1R,3S,6S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(cyclohexen-1-ylmethyl)-1-ethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?

The InChIKey is PWXDGXZHVPLDNI-NWFBNIHCSA-N. The full InChI is InChI=1S/C35H49NO3Si/c1-6-27-23-29(36-33(27)32(38-5)24-28(34(36)37)22-26-16-10-7-11-17-26)25-39-40(35(2,3)4,30-18-12-8-13-19-30)31-20-14-9-15-21-31/h8-9,12-16,18-21,27-29,32-33H,6-7,10-11,17,22-25H2,1-5H3/t27-,28+,29+,32+,33+/m1/s1.

What are the key properties of (1R,3S,6S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(cyclohexen-1-ylmethyl)-1-ethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?

(1R,3S,6S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(cyclohexen-1-ylmethyl)-1-ethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 559.87 g/mol, XLogP of 6.48, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,6S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(cyclohexen-1-ylmethyl)-1-ethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 101199429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).