(3S,4aR,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one

C26H45NO4Si2 — CID 70209968

IUPAC(3S,4aR,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one
SMILESCC(C)(C)[Si](C)(C)OCc1ccc([C@@H]2C[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CN3C(=O)O2)cc1
InChIInChI=1S/C26H45NO4Si2/c1-25(2,3)32(7,8)29-18-19-11-13-20(14-12-19)23-16-21-15-22(17-27(21)24(28)30-23)31-33(9,10)26(4,5)6/h11-14,21-23H,15-18H2,1-10H3/t21-,22+,23-/m0/s1
InChIKeyGISKWLAKJXVWHR-ZRBLBEILSA-N
MW491.82 g/mol
LogP7.25
Rot. Bonds6

About (3S,4aR,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one

(3S,4aR,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one (PubChem CID 70209968) has the molecular formula C26H45NO4Si2 and a molecular weight of 491.82 g/mol. Its IUPAC name is (3S,4aR,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one.

Molecular Properties

Compound Name(3S,4aR,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one
PubChem CID70209968
Molecular FormulaC26H45NO4Si2
Molecular Weight491.82 g/mol
Exact Mass491.29
IUPAC Name(3S,4aR,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one
SMILESCC(C)(C)[Si](C)(C)OCc1ccc([C@@H]2C[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CN3C(=O)O2)cc1
InChIInChI=1S/C26H45NO4Si2/c1-25(2,3)32(7,8)29-18-19-11-13-20(14-12-19)23-16-21-15-22(17-27(21)24(28)30-23)31-33(9,10)26(4,5)6/h11-14,21-23H,15-18H2,1-10H3/t21-,22+,23-/m0/s1
InChIKeyGISKWLAKJXVWHR-ZRBLBEILSA-N
XLogP7.25
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.82
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,4aR,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4aR,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one?
The IUPAC name of (3S,4aR,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one (CID 70209968) is (3S,4aR,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one.
What is the SMILES notation for (3S,4aR,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one?
The canonical SMILES for (3S,4aR,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one is CC(C)(C)[Si](C)(C)OCc1ccc([C@@H]2C[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CN3C(=O)O2)cc1.
What is the InChIKey of (3S,4aR,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one?
The InChIKey is GISKWLAKJXVWHR-ZRBLBEILSA-N. The full InChI is InChI=1S/C26H45NO4Si2/c1-25(2,3)32(7,8)29-18-19-11-13-20(14-12-19)23-16-21-15-22(17-27(21)24(28)30-23)31-33(9,10)26(4,5)6/h11-14,21-23H,15-18H2,1-10H3/t21-,22+,23-/m0/s1.
What are the key properties of (3S,4aR,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one?
(3S,4aR,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one has a molecular weight of 491.82 g/mol, XLogP of 7.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one is sourced from PubChem (CID 70209968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).