tert-butyl (6R,7S,7aS)-7-[(1S,3R)-5-dimethoxyphosphoryl-3-methyl-4-oxo-1-trimethylsilyloxypentyl]-7-hydroxy-6-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate

C23H42NO10PSi — CID 162397437

IUPACtert-butyl (6R,7S,7aS)-7-[(1S,3R)-5-dimethoxyphosphoryl-3-methyl-4-oxo-1-trimethylsilyloxypentyl]-7-hydroxy-6-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCOP(=O)(CC(=O)[C@H](C)C[C@H](O[Si](C)(C)C)[C@]1(O)[C@@H](C)C(=O)N2COC[C@]21C(=O)OC(C)(C)C)OC
InChIInChI=1S/C23H42NO10PSi/c1-15(17(25)12-35(29,30-6)31-7)11-18(34-36(8,9)10)23(28)16(2)19(26)24-14-32-13-22(23,24)20(27)33-21(3,4)5/h15-16,18,28H,11-14H2,1-10H3/t15-,16+,18+,22-,23-/m1/s1
InChIKeyBJLSYDDICFWERV-KVEBRSCBSA-N
MW551.65 g/mol
LogP2.57
Rot. Bonds11

About tert-butyl (6R,7S,7aS)-7-[(1S,3R)-5-dimethoxyphosphoryl-3-methyl-4-oxo-1-trimethylsilyloxypentyl]-7-hydroxy-6-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate

tert-butyl (6R,7S,7aS)-7-[(1S,3R)-5-dimethoxyphosphoryl-3-methyl-4-oxo-1-trimethylsilyloxypentyl]-7-hydroxy-6-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (PubChem CID 162397437) has the molecular formula C23H42NO10PSi and a molecular weight of 551.65 g/mol. Its IUPAC name is tert-butyl (6R,7S,7aS)-7-[(1S,3R)-5-dimethoxyphosphoryl-3-methyl-4-oxo-1-trimethylsilyloxypentyl]-7-hydroxy-6-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R,7S,7aS)-7-[(1S,3R)-5-dimethoxyphosphoryl-3-methyl-4-oxo-1-trimethylsilyloxypentyl]-7-hydroxy-6-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
PubChem CID162397437
Molecular FormulaC23H42NO10PSi
Molecular Weight551.65 g/mol
Exact Mass551.23
IUPAC Nametert-butyl (6R,7S,7aS)-7-[(1S,3R)-5-dimethoxyphosphoryl-3-methyl-4-oxo-1-trimethylsilyloxypentyl]-7-hydroxy-6-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCOP(=O)(CC(=O)[C@H](C)C[C@H](O[Si](C)(C)C)[C@]1(O)[C@@H](C)C(=O)N2COC[C@]21C(=O)OC(C)(C)C)OC
InChIInChI=1S/C23H42NO10PSi/c1-15(17(25)12-35(29,30-6)31-7)11-18(34-36(8,9)10)23(28)16(2)19(26)24-14-32-13-22(23,24)20(27)33-21(3,4)5/h15-16,18,28H,11-14H2,1-10H3/t15-,16+,18+,22-,23-/m1/s1
InChIKeyBJLSYDDICFWERV-KVEBRSCBSA-N
XLogP2.57
TPSA137.90 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.65
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl (6R,7S,7aS)-7-[(1S,3R)-5-dimethoxyphosphoryl-3-methyl-4-oxo-1-trimethylsilyloxypentyl]-7-hydroxy-6-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate with MolForge

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Related Compounds

tert-butyl (6R,7S,7aS)-7-hydroxy-7-[(1S,3R)-4-[methoxy(methyl)amino]-3-methyl-4-oxo-1-trimethylsilyloxybutyl]-6-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 162397436
(3R,3aS,4S,6aS)-4-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-3a-hydroxy-6a-(hydroxymethyl)-1,3-dimethyl-3,4-dihydrofuro[3,4-b]pyrrole-2,6-dione
CID 162397438
(1S,9R,10S)-10-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-7,9-dimethyl-3,3-di(propan-2-yl)-2,4,11-trioxa-7-aza-3-silatricyclo[4.3.3.01,6]dodecane-8,12-dione
CID 162397439

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,7S,7aS)-7-[(1S,3R)-5-dimethoxyphosphoryl-3-methyl-4-oxo-1-trimethylsilyloxypentyl]-7-hydroxy-6-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The IUPAC name of tert-butyl (6R,7S,7aS)-7-[(1S,3R)-5-dimethoxyphosphoryl-3-methyl-4-oxo-1-trimethylsilyloxypentyl]-7-hydroxy-6-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (CID 162397437) is tert-butyl (6R,7S,7aS)-7-[(1S,3R)-5-dimethoxyphosphoryl-3-methyl-4-oxo-1-trimethylsilyloxypentyl]-7-hydroxy-6-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.
What is the SMILES notation for tert-butyl (6R,7S,7aS)-7-[(1S,3R)-5-dimethoxyphosphoryl-3-methyl-4-oxo-1-trimethylsilyloxypentyl]-7-hydroxy-6-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The canonical SMILES for tert-butyl (6R,7S,7aS)-7-[(1S,3R)-5-dimethoxyphosphoryl-3-methyl-4-oxo-1-trimethylsilyloxypentyl]-7-hydroxy-6-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is COP(=O)(CC(=O)[C@H](C)C[C@H](O[Si](C)(C)C)[C@]1(O)[C@@H](C)C(=O)N2COC[C@]21C(=O)OC(C)(C)C)OC.
What is the InChIKey of tert-butyl (6R,7S,7aS)-7-[(1S,3R)-5-dimethoxyphosphoryl-3-methyl-4-oxo-1-trimethylsilyloxypentyl]-7-hydroxy-6-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The InChIKey is BJLSYDDICFWERV-KVEBRSCBSA-N. The full InChI is InChI=1S/C23H42NO10PSi/c1-15(17(25)12-35(29,30-6)31-7)11-18(34-36(8,9)10)23(28)16(2)19(26)24-14-32-13-22(23,24)20(27)33-21(3,4)5/h15-16,18,28H,11-14H2,1-10H3/t15-,16+,18+,22-,23-/m1/s1.
What are the key properties of tert-butyl (6R,7S,7aS)-7-[(1S,3R)-5-dimethoxyphosphoryl-3-methyl-4-oxo-1-trimethylsilyloxypentyl]-7-hydroxy-6-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
tert-butyl (6R,7S,7aS)-7-[(1S,3R)-5-dimethoxyphosphoryl-3-methyl-4-oxo-1-trimethylsilyloxypentyl]-7-hydroxy-6-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate has a molecular weight of 551.65 g/mol, XLogP of 2.57, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R,7S,7aS)-7-[(1S,3R)-5-dimethoxyphosphoryl-3-methyl-4-oxo-1-trimethylsilyloxypentyl]-7-hydroxy-6-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is sourced from PubChem (CID 162397437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).