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

C35H45NO6Si — CID 11250423

IUPAC(2S,4aR,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-2-[2-(methoxymethoxy)ethyl]-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one
SMILESCOCOCC[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/C35H45NO6Si/c1-35(2,3)43(29-16-10-6-11-17-29,30-18-12-7-13-19-30)42-33-24-32(40-25-27-14-8-5-9-15-27)31-21-20-28(22-23-39-26-38-4)41-36(31)34(33)37/h5-19,28,31-33H,20-26H2,1-4H3/t28-,31+,32-,33-/m0/s1
InChIKeyINXWKKVEPRBESK-KJNVUWGSSA-N
MW603.83 g/mol
LogP5.22
Rot. Bonds12

About (2S,4aR,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-2-[2-(methoxymethoxy)ethyl]-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-[2-(methoxymethoxy)ethyl]-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one (PubChem CID 11250423) has the molecular formula C35H45NO6Si and a molecular weight of 603.83 g/mol. Its IUPAC name is (2S,4aR,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-2-[2-(methoxymethoxy)ethyl]-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-[2-(methoxymethoxy)ethyl]-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one
PubChem CID11250423
Molecular FormulaC35H45NO6Si
Molecular Weight603.83 g/mol
Exact Mass603.30
IUPAC Name(2S,4aR,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-2-[2-(methoxymethoxy)ethyl]-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one
SMILESCOCOCC[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/C35H45NO6Si/c1-35(2,3)43(29-16-10-6-11-17-29,30-18-12-7-13-19-30)42-33-24-32(40-25-27-14-8-5-9-15-27)31-21-20-28(22-23-39-26-38-4)41-36(31)34(33)37/h5-19,28,31-33H,20-26H2,1-4H3/t28-,31+,32-,33-/m0/s1
InChIKeyINXWKKVEPRBESK-KJNVUWGSSA-N
XLogP5.22
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.83
LogP ≤ 55.22
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-[2-(methoxymethoxy)ethyl]-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-[2-(methoxymethoxy)ethyl]-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-[2-(methoxymethoxy)ethyl]-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one (CID 11250423) is (2S,4aR,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-2-[2-(methoxymethoxy)ethyl]-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-[2-(methoxymethoxy)ethyl]-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-[2-(methoxymethoxy)ethyl]-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one is COCOCC[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-[2-(methoxymethoxy)ethyl]-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one?
The InChIKey is INXWKKVEPRBESK-KJNVUWGSSA-N. The full InChI is InChI=1S/C35H45NO6Si/c1-35(2,3)43(29-16-10-6-11-17-29,30-18-12-7-13-19-30)42-33-24-32(40-25-27-14-8-5-9-15-27)31-21-20-28(22-23-39-26-38-4)41-36(31)34(33)37/h5-19,28,31-33H,20-26H2,1-4H3/t28-,31+,32-,33-/m0/s1.
What are the key properties of (2S,4aR,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-2-[2-(methoxymethoxy)ethyl]-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-[2-(methoxymethoxy)ethyl]-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one has a molecular weight of 603.83 g/mol, XLogP of 5.22, 12 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-[2-(methoxymethoxy)ethyl]-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one is sourced from PubChem (CID 11250423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).