(3aS,4S,5R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one

C27H47NO6Si2 — CID 101194326

IUPAC(3aS,4S,5R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](COCc2ccccc2)N2OC(=O)C[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H47NO6Si2/c1-26(2,3)35(7,8)31-18-22-25(34-36(9,10)27(4,5)6)21-16-24(29)33-28(21)23(32-22)19-30-17-20-14-12-11-13-15-20/h11-15,21-23,25H,16-19H2,1-10H3/t21-,22+,23-,25-/m0/s1
InChIKeyGZILUNHCXGOSLJ-AANQFLQQSA-N
MW537.85 g/mol
LogP5.87
Rot. Bonds9

About (3aS,4S,5R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one

(3aS,4S,5R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one (PubChem CID 101194326) has the molecular formula C27H47NO6Si2 and a molecular weight of 537.85 g/mol. Its IUPAC name is (3aS,4S,5R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one.

Molecular Properties

Compound Name(3aS,4S,5R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one
PubChem CID101194326
Molecular FormulaC27H47NO6Si2
Molecular Weight537.85 g/mol
Exact Mass537.29
IUPAC Name(3aS,4S,5R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](COCc2ccccc2)N2OC(=O)C[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H47NO6Si2/c1-26(2,3)35(7,8)31-18-22-25(34-36(9,10)27(4,5)6)21-16-24(29)33-28(21)23(32-22)19-30-17-20-14-12-11-13-15-20/h11-15,21-23,25H,16-19H2,1-10H3/t21-,22+,23-,25-/m0/s1
InChIKeyGZILUNHCXGOSLJ-AANQFLQQSA-N
XLogP5.87
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.85
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aS,4S,5R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one with MolForge

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Related Compounds

(3aR,4R,5S,7R)-5,7-dimethyl-4-phenylmethoxy-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one
CID 12033959
ethyl (2R,3aR,4S)-4-phenylmethoxy-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
CID 101467125
ethyl (2S,3aS,4S)-4-phenylmethoxy-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
CID 101467127
tert-butyl (3aS,4S,5R,7S)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazine-7-carboxylate
CID 10528318
methyl 3-[(2S,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)-3-phenylmethoxypyrrolidin-1-yl]propanoate
CID 11305833
(1S,2R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one
CID 11440271
benzyl (3R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-methoxy-2-oxoethyl)-1,2-oxazolidine-2-carboxylate
CID 11487062
methyl (2S,3aS,4S,5R,6R,7S)-7-(2-methoxy-2-oxoethyl)-4,5,6-tris(phenylmethoxy)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
CID 11734522
(3aR,4R,5S,7R)-5-methyl-4-phenylmethoxy-7-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one
CID 12033960
Benzyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-methoxy-2-oxoethyl)-1,2-oxazolidine-2-carboxylate
CID 12065927
[(1S,2R,7R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] acetate
CID 12084585
methyl 2-[(2S,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypyrrolidin-2-yl]acetate
CID 23247555

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one?
The IUPAC name of (3aS,4S,5R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one (CID 101194326) is (3aS,4S,5R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one.
What is the SMILES notation for (3aS,4S,5R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one?
The canonical SMILES for (3aS,4S,5R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](COCc2ccccc2)N2OC(=O)C[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3aS,4S,5R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one?
The InChIKey is GZILUNHCXGOSLJ-AANQFLQQSA-N. The full InChI is InChI=1S/C27H47NO6Si2/c1-26(2,3)35(7,8)31-18-22-25(34-36(9,10)27(4,5)6)21-16-24(29)33-28(21)23(32-22)19-30-17-20-14-12-11-13-15-20/h11-15,21-23,25H,16-19H2,1-10H3/t21-,22+,23-,25-/m0/s1.
What are the key properties of (3aS,4S,5R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one?
(3aS,4S,5R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one has a molecular weight of 537.85 g/mol, XLogP of 5.87, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one is sourced from PubChem (CID 101194326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).