(3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-2,3,8,8a-tetrahydro-1H-indolizin-5-one

C26H33NO3Si — CID 10863026

IUPAC(3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCO[C@H]1C=CC(=O)N2[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC[C@@H]12
InChIInChI=1S/C26H33NO3Si/c1-26(2,3)31(21-11-7-5-8-12-21,22-13-9-6-10-14-22)30-19-20-15-16-23-24(29-4)17-18-25(28)27(20)23/h5-14,17-18,20,23-24H,15-16,19H2,1-4H3/t20-,23-,24-/m0/s1
InChIKeyJDZKIWPQWXEMRH-OYDLWJJNSA-N
MW435.64 g/mol
LogP3.51
Rot. Bonds6

About (3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-2,3,8,8a-tetrahydro-1H-indolizin-5-one

(3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 10863026) has the molecular formula C26H33NO3Si and a molecular weight of 435.64 g/mol. Its IUPAC name is (3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID10863026
Molecular FormulaC26H33NO3Si
Molecular Weight435.64 g/mol
Exact Mass435.22
IUPAC Name(3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCO[C@H]1C=CC(=O)N2[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC[C@@H]12
InChIInChI=1S/C26H33NO3Si/c1-26(2,3)31(21-11-7-5-8-12-21,22-13-9-6-10-14-22)30-19-20-15-16-23-24(29-4)17-18-25(28)27(20)23/h5-14,17-18,20,23-24H,15-16,19H2,1-4H3/t20-,23-,24-/m0/s1
InChIKeyJDZKIWPQWXEMRH-OYDLWJJNSA-N
XLogP3.51
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.64
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2S)-5-oxo-2H-furan-2-yl]pyrrolidine-1-carboxylate
CID 10554013
(3S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,6,8a-tetrahydro-1H-indolizin-5-one
CID 10873197
tert-butyl (2R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-5-oxo-2H-furan-2-yl]pyrrolidine-1-carboxylate
CID 10918381
(3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 11112628
methyl (2R,5S)-2-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-5-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]pyrrolidine-1-carboxylate
CID 11827746
tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
CID 56955666

Frequently Asked Questions

What is the IUPAC name of (3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The IUPAC name of (3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 10863026) is (3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-2,3,8,8a-tetrahydro-1H-indolizin-5-one.
What is the SMILES notation for (3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The canonical SMILES for (3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-2,3,8,8a-tetrahydro-1H-indolizin-5-one is CO[C@H]1C=CC(=O)N2[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC[C@@H]12.
What is the InChIKey of (3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is JDZKIWPQWXEMRH-OYDLWJJNSA-N. The full InChI is InChI=1S/C26H33NO3Si/c1-26(2,3)31(21-11-7-5-8-12-21,22-13-9-6-10-14-22)30-19-20-15-16-23-24(29-4)17-18-25(28)27(20)23/h5-14,17-18,20,23-24H,15-16,19H2,1-4H3/t20-,23-,24-/m0/s1.
What are the key properties of (3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
(3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 435.64 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 10863026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).