(1aS,5S,7aS,7bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,7a,7b-hexahydro-1aH-oxireno[2,3-g]indolizin-3-one

C25H31NO3Si — CID 11048098

IUPAC(1aS,5S,7aS,7bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,7a,7b-hexahydro-1aH-oxireno[2,3-g]indolizin-3-one
SMILESCC(C)(C)[Si](OC[C@@H]1CC[C@H]2[C@H]3O[C@H]3CC(=O)N12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H31NO3Si/c1-25(2,3)30(19-10-6-4-7-11-19,20-12-8-5-9-13-20)28-17-18-14-15-21-24-22(29-24)16-23(27)26(18)21/h4-13,18,21-22,24H,14-17H2,1-3H3/t18-,21-,22-,24+/m0/s1
InChIKeyIMYQCENGOBZJAS-GDXZIDHASA-N
MW421.61 g/mol
LogP3.09
Rot. Bonds5

About (1aS,5S,7aS,7bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,7a,7b-hexahydro-1aH-oxireno[2,3-g]indolizin-3-one

(1aS,5S,7aS,7bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,7a,7b-hexahydro-1aH-oxireno[2,3-g]indolizin-3-one (PubChem CID 11048098) has the molecular formula C25H31NO3Si and a molecular weight of 421.61 g/mol. Its IUPAC name is (1aS,5S,7aS,7bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,7a,7b-hexahydro-1aH-oxireno[2,3-g]indolizin-3-one.

Molecular Properties

Compound Name(1aS,5S,7aS,7bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,7a,7b-hexahydro-1aH-oxireno[2,3-g]indolizin-3-one
PubChem CID11048098
Molecular FormulaC25H31NO3Si
Molecular Weight421.61 g/mol
Exact Mass421.21
IUPAC Name(1aS,5S,7aS,7bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,7a,7b-hexahydro-1aH-oxireno[2,3-g]indolizin-3-one
SMILESCC(C)(C)[Si](OC[C@@H]1CC[C@H]2[C@H]3O[C@H]3CC(=O)N12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H31NO3Si/c1-25(2,3)30(19-10-6-4-7-11-19,20-12-8-5-9-13-20)28-17-18-14-15-21-24-22(29-24)16-23(27)26(18)21/h4-13,18,21-22,24H,14-17H2,1-3H3/t18-,21-,22-,24+/m0/s1
InChIKeyIMYQCENGOBZJAS-GDXZIDHASA-N
XLogP3.09
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1aS,5S,7aS,7bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,7a,7b-hexahydro-1aH-oxireno[2,3-g]indolizin-3-one with MolForge

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Related Compounds

(1S,8aR)-1-[tert-butyl(diphenyl)silyl]oxy-1,2,3,6,7,8a-hexahydroindolizine-5,8-dione
CID 167627290
(1S,8aS)-1-[tert-butyl(diphenyl)silyl]oxy-1,2,3,6,7,8a-hexahydroindolizine-5,8-dione
CID 167627291
(3S,6R,7R,8R,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,7,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10503962
(3S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10650066
(3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 11037515
(1R,8aS)-1-[methyl(diphenyl)silyl]oxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 11068140
(3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 11293917
(3S,6S,8S,8aS)-6-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-6-methyl-1,2,3,7,8,8a-hexahydroindolizin-5-one
CID 11409274
(3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 11452996
(3S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 71546108
(3S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,6,7,8a-hexahydroindolizine-5,8-dione
CID 71546109
(1R,3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-ethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 101199428

Frequently Asked Questions

What is the IUPAC name of (1aS,5S,7aS,7bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,7a,7b-hexahydro-1aH-oxireno[2,3-g]indolizin-3-one?
The IUPAC name of (1aS,5S,7aS,7bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,7a,7b-hexahydro-1aH-oxireno[2,3-g]indolizin-3-one (CID 11048098) is (1aS,5S,7aS,7bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,7a,7b-hexahydro-1aH-oxireno[2,3-g]indolizin-3-one.
What is the SMILES notation for (1aS,5S,7aS,7bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,7a,7b-hexahydro-1aH-oxireno[2,3-g]indolizin-3-one?
The canonical SMILES for (1aS,5S,7aS,7bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,7a,7b-hexahydro-1aH-oxireno[2,3-g]indolizin-3-one is CC(C)(C)[Si](OC[C@@H]1CC[C@H]2[C@H]3O[C@H]3CC(=O)N12)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1aS,5S,7aS,7bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,7a,7b-hexahydro-1aH-oxireno[2,3-g]indolizin-3-one?
The InChIKey is IMYQCENGOBZJAS-GDXZIDHASA-N. The full InChI is InChI=1S/C25H31NO3Si/c1-25(2,3)30(19-10-6-4-7-11-19,20-12-8-5-9-13-20)28-17-18-14-15-21-24-22(29-24)16-23(27)26(18)21/h4-13,18,21-22,24H,14-17H2,1-3H3/t18-,21-,22-,24+/m0/s1.
What are the key properties of (1aS,5S,7aS,7bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,7a,7b-hexahydro-1aH-oxireno[2,3-g]indolizin-3-one?
(1aS,5S,7aS,7bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,7a,7b-hexahydro-1aH-oxireno[2,3-g]indolizin-3-one has a molecular weight of 421.61 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,5S,7aS,7bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5,6,7,7a,7b-hexahydro-1aH-oxireno[2,3-g]indolizin-3-one is sourced from PubChem (CID 11048098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).