(8R,9R,9aS)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one

C24H49NO3Si2 — CID 11762229

IUPAC(8R,9R,9aS)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one
SMILESC[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CCCN2C(=O)CC[C@@H]12
InChIInChI=1S/C24H49NO3Si2/c1-18(17-27-29(8,9)23(2,3)4)22-19-14-15-21(26)25(19)16-12-13-20(22)28-30(10,11)24(5,6)7/h18-20,22H,12-17H2,1-11H3/t18-,19+,20-,22-/m1/s1
InChIKeyNSSIVEGLFOTHBA-XAPVIXHLSA-N
MW455.83 g/mol
LogP6.44
Rot. Bonds6

About (8R,9R,9aS)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one

(8R,9R,9aS)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one (PubChem CID 11762229) has the molecular formula C24H49NO3Si2 and a molecular weight of 455.83 g/mol. Its IUPAC name is (8R,9R,9aS)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one.

Molecular Properties

Compound Name(8R,9R,9aS)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one
PubChem CID11762229
Molecular FormulaC24H49NO3Si2
Molecular Weight455.83 g/mol
Exact Mass455.33
IUPAC Name(8R,9R,9aS)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one
SMILESC[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CCCN2C(=O)CC[C@@H]12
InChIInChI=1S/C24H49NO3Si2/c1-18(17-27-29(8,9)23(2,3)4)22-19-14-15-21(26)25(19)16-12-13-20(22)28-30(10,11)24(5,6)7/h18-20,22H,12-17H2,1-11H3/t18-,19+,20-,22-/m1/s1
InChIKeyNSSIVEGLFOTHBA-XAPVIXHLSA-N
XLogP6.44
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.83
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8R,9R,9aS)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one with MolForge

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Related Compounds

1-[(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]pyrrolidin-2-one
CID 68501037
tert-butyl-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane;tert-butyl-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane
CID 158464609
(8S,8aR)-8-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 127256799
(6S,7S,9Z,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(2R)-1-iodopropan-2-yl]-7-methyl-1-oxacyclododec-9-en-2-one
CID 140658606
(8S,8aR)-8-acetyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 131856644
5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1-prop-2-enylpiperidin-2-one
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(6R)-1-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-6-methylpiperidin-2-one
CID 15923317
CID 58901963
CID 58901963
tert-butyl-[(2S)-2-(1,3-dithian-2-yl)propoxy]-dimethylsilane
CID 11185456
trans-(2S,5R)-2-[(2S)-1-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropan-2-yl]-5-methylcyclohexan-1-one
CID 11109768
[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]methanol
CID 170904797
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CID 170904845

Frequently Asked Questions

What is the IUPAC name of (8R,9R,9aS)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one?
The IUPAC name of (8R,9R,9aS)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one (CID 11762229) is (8R,9R,9aS)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one.
What is the SMILES notation for (8R,9R,9aS)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one?
The canonical SMILES for (8R,9R,9aS)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one is C[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CCCN2C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9R,9aS)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one?
The InChIKey is NSSIVEGLFOTHBA-XAPVIXHLSA-N. The full InChI is InChI=1S/C24H49NO3Si2/c1-18(17-27-29(8,9)23(2,3)4)22-19-14-15-21(26)25(19)16-12-13-20(22)28-30(10,11)24(5,6)7/h18-20,22H,12-17H2,1-11H3/t18-,19+,20-,22-/m1/s1.
What are the key properties of (8R,9R,9aS)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one?
(8R,9R,9aS)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one has a molecular weight of 455.83 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,9aS)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one is sourced from PubChem (CID 11762229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).