(2S,4aR,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-2-[3-(methoxymethoxy)propyl]-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one

C36H47NO6Si — CID 11215701

IUPAC(2S,4aR,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-2-[3-(methoxymethoxy)propyl]-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one
SMILESCOCOCCC[C@@H]1CC[C@@H]2[C@@H](OCc3ccccc3)C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(=O)N2O1
InChIInChI=1S/C36H47NO6Si/c1-36(2,3)44(30-18-10-6-11-19-30,31-20-12-7-13-21-31)43-34-25-33(41-26-28-15-8-5-9-16-28)32-23-22-29(42-37(32)35(34)38)17-14-24-40-27-39-4/h5-13,15-16,18-21,29,32-34H,14,17,22-27H2,1-4H3/t29-,32-,33+,34+/m1/s1
InChIKeyPUXJEDANXGFIKP-KVGOFSHBSA-N
MW617.86 g/mol
LogP5.61
Rot. Bonds13

About (2S,4aR,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-2-[3-(methoxymethoxy)propyl]-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one

(2S,4aR,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-2-[3-(methoxymethoxy)propyl]-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one (PubChem CID 11215701) has the molecular formula C36H47NO6Si and a molecular weight of 617.86 g/mol. Its IUPAC name is (2S,4aR,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-2-[3-(methoxymethoxy)propyl]-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one.

Molecular Properties

Compound Name(2S,4aR,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-2-[3-(methoxymethoxy)propyl]-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one
PubChem CID11215701
Molecular FormulaC36H47NO6Si
Molecular Weight617.86 g/mol
Exact Mass617.32
IUPAC Name(2S,4aR,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-2-[3-(methoxymethoxy)propyl]-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one
SMILESCOCOCCC[C@@H]1CC[C@@H]2[C@@H](OCc3ccccc3)C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(=O)N2O1
InChIInChI=1S/C36H47NO6Si/c1-36(2,3)44(30-18-10-6-11-19-30,31-20-12-7-13-21-31)43-34-25-33(41-26-28-15-8-5-9-16-28)32-23-22-29(42-37(32)35(34)38)17-14-24-40-27-39-4/h5-13,15-16,18-21,29,32-34H,14,17,22-27H2,1-4H3/t29-,32-,33+,34+/m1/s1
InChIKeyPUXJEDANXGFIKP-KVGOFSHBSA-N
XLogP5.61
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.86
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S,4aR,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-2-[3-(methoxymethoxy)propyl]-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-2-[3-(methoxymethoxy)propyl]-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one?
The IUPAC name of (2S,4aR,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-2-[3-(methoxymethoxy)propyl]-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one (CID 11215701) is (2S,4aR,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-2-[3-(methoxymethoxy)propyl]-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one.
What is the SMILES notation for (2S,4aR,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-2-[3-(methoxymethoxy)propyl]-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one?
The canonical SMILES for (2S,4aR,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-2-[3-(methoxymethoxy)propyl]-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one is COCOCCC[C@@H]1CC[C@@H]2[C@@H](OCc3ccccc3)C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(=O)N2O1.
What is the InChIKey of (2S,4aR,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-2-[3-(methoxymethoxy)propyl]-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one?
The InChIKey is PUXJEDANXGFIKP-KVGOFSHBSA-N. The full InChI is InChI=1S/C36H47NO6Si/c1-36(2,3)44(30-18-10-6-11-19-30,31-20-12-7-13-21-31)43-34-25-33(41-26-28-15-8-5-9-16-28)32-23-22-29(42-37(32)35(34)38)17-14-24-40-27-39-4/h5-13,15-16,18-21,29,32-34H,14,17,22-27H2,1-4H3/t29-,32-,33+,34+/m1/s1.
What are the key properties of (2S,4aR,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-2-[3-(methoxymethoxy)propyl]-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one?
(2S,4aR,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-2-[3-(methoxymethoxy)propyl]-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one has a molecular weight of 617.86 g/mol, XLogP of 5.61, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-2-[3-(methoxymethoxy)propyl]-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one is sourced from PubChem (CID 11215701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).