(2'S,4aR,8S)-2'-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,4,4a,5,6,7-hexahydropyrido[1,2-c][1,3]oxazine-8,1'-cyclopentane]-1-one

C29H39NO3Si — CID 10152009

IUPAC(2'S,4aR,8S)-2'-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,4,4a,5,6,7-hexahydropyrido[1,2-c][1,3]oxazine-8,1'-cyclopentane]-1-one
SMILESCC(C)(C)[Si](OC[C@H]1CCC[C@]12CCC[C@@H]1CCOC(=O)N12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H39NO3Si/c1-28(2,3)34(25-14-6-4-7-15-25,26-16-8-5-9-17-26)33-22-23-12-10-19-29(23)20-11-13-24-18-21-32-27(31)30(24)29/h4-9,14-17,23-24H,10-13,18-22H2,1-3H3/t23-,24-,29+/m1/s1
InChIKeyOVQYTQFPSOWJQA-CWHUZLPRSA-N
MW477.72 g/mol
LogP5.50
Rot. Bonds5

About (2'S,4aR,8S)-2'-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,4,4a,5,6,7-hexahydropyrido[1,2-c][1,3]oxazine-8,1'-cyclopentane]-1-one

(2'S,4aR,8S)-2'-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,4,4a,5,6,7-hexahydropyrido[1,2-c][1,3]oxazine-8,1'-cyclopentane]-1-one (PubChem CID 10152009) has the molecular formula C29H39NO3Si and a molecular weight of 477.72 g/mol. Its IUPAC name is (2'S,4aR,8S)-2'-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,4,4a,5,6,7-hexahydropyrido[1,2-c][1,3]oxazine-8,1'-cyclopentane]-1-one.

Molecular Properties

Compound Name(2'S,4aR,8S)-2'-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,4,4a,5,6,7-hexahydropyrido[1,2-c][1,3]oxazine-8,1'-cyclopentane]-1-one
PubChem CID10152009
Molecular FormulaC29H39NO3Si
Molecular Weight477.72 g/mol
Exact Mass477.27
IUPAC Name(2'S,4aR,8S)-2'-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,4,4a,5,6,7-hexahydropyrido[1,2-c][1,3]oxazine-8,1'-cyclopentane]-1-one
SMILESCC(C)(C)[Si](OC[C@H]1CCC[C@]12CCC[C@@H]1CCOC(=O)N12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H39NO3Si/c1-28(2,3)34(25-14-6-4-7-15-25,26-16-8-5-9-17-26)33-22-23-12-10-19-29(23)20-11-13-24-18-21-32-27(31)30(24)29/h4-9,14-17,23-24H,10-13,18-22H2,1-3H3/t23-,24-,29+/m1/s1
InChIKeyOVQYTQFPSOWJQA-CWHUZLPRSA-N
XLogP5.50
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.72
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2'S,4aR,8S)-2'-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,4,4a,5,6,7-hexahydropyrido[1,2-c][1,3]oxazine-8,1'-cyclopentane]-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'S,4aR,8S)-2'-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,4,4a,5,6,7-hexahydropyrido[1,2-c][1,3]oxazine-8,1'-cyclopentane]-1-one?
The IUPAC name of (2'S,4aR,8S)-2'-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,4,4a,5,6,7-hexahydropyrido[1,2-c][1,3]oxazine-8,1'-cyclopentane]-1-one (CID 10152009) is (2'S,4aR,8S)-2'-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,4,4a,5,6,7-hexahydropyrido[1,2-c][1,3]oxazine-8,1'-cyclopentane]-1-one.
What is the SMILES notation for (2'S,4aR,8S)-2'-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,4,4a,5,6,7-hexahydropyrido[1,2-c][1,3]oxazine-8,1'-cyclopentane]-1-one?
The canonical SMILES for (2'S,4aR,8S)-2'-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,4,4a,5,6,7-hexahydropyrido[1,2-c][1,3]oxazine-8,1'-cyclopentane]-1-one is CC(C)(C)[Si](OC[C@H]1CCC[C@]12CCC[C@@H]1CCOC(=O)N12)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2'S,4aR,8S)-2'-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,4,4a,5,6,7-hexahydropyrido[1,2-c][1,3]oxazine-8,1'-cyclopentane]-1-one?
The InChIKey is OVQYTQFPSOWJQA-CWHUZLPRSA-N. The full InChI is InChI=1S/C29H39NO3Si/c1-28(2,3)34(25-14-6-4-7-15-25,26-16-8-5-9-17-26)33-22-23-12-10-19-29(23)20-11-13-24-18-21-32-27(31)30(24)29/h4-9,14-17,23-24H,10-13,18-22H2,1-3H3/t23-,24-,29+/m1/s1.
What are the key properties of (2'S,4aR,8S)-2'-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,4,4a,5,6,7-hexahydropyrido[1,2-c][1,3]oxazine-8,1'-cyclopentane]-1-one?
(2'S,4aR,8S)-2'-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,4,4a,5,6,7-hexahydropyrido[1,2-c][1,3]oxazine-8,1'-cyclopentane]-1-one has a molecular weight of 477.72 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,4aR,8S)-2'-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,4,4a,5,6,7-hexahydropyrido[1,2-c][1,3]oxazine-8,1'-cyclopentane]-1-one is sourced from PubChem (CID 10152009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).