(4-methoxyphenyl)methyl (7R,8S)-5-acetyloxy-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-oxo-1-azabicyclo[5.2.0]nona-2,4-diene-2-carboxylate

C27H37NO7Si — CID 86752081

IUPAC(4-methoxyphenyl)methyl (7R,8S)-5-acetyloxy-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-oxo-1-azabicyclo[5.2.0]nona-2,4-diene-2-carboxylate
SMILESCOc1ccc(COC(=O)C2=CC=C(OC(C)=O)C[C@@H]3[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N23)cc1
InChIInChI=1S/C27H37NO7Si/c1-17(35-36(7,8)27(3,4)5)24-23-15-21(34-18(2)29)13-14-22(28(23)25(24)30)26(31)33-16-19-9-11-20(32-6)12-10-19/h9-14,17,23-24H,15-16H2,1-8H3/t17-,23-,24-/m1/s1
InChIKeyHKLVMDQPXZAODC-UOKFIYJESA-N
MW515.68 g/mol
LogP4.71
Rot. Bonds8

About (4-methoxyphenyl)methyl (7R,8S)-5-acetyloxy-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-oxo-1-azabicyclo[5.2.0]nona-2,4-diene-2-carboxylate

(4-methoxyphenyl)methyl (7R,8S)-5-acetyloxy-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-oxo-1-azabicyclo[5.2.0]nona-2,4-diene-2-carboxylate (PubChem CID 86752081) has the molecular formula C27H37NO7Si and a molecular weight of 515.68 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (7R,8S)-5-acetyloxy-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-oxo-1-azabicyclo[5.2.0]nona-2,4-diene-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (7R,8S)-5-acetyloxy-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-oxo-1-azabicyclo[5.2.0]nona-2,4-diene-2-carboxylate
PubChem CID86752081
Molecular FormulaC27H37NO7Si
Molecular Weight515.68 g/mol
Exact Mass515.23
IUPAC Name(4-methoxyphenyl)methyl (7R,8S)-5-acetyloxy-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-oxo-1-azabicyclo[5.2.0]nona-2,4-diene-2-carboxylate
SMILESCOc1ccc(COC(=O)C2=CC=C(OC(C)=O)C[C@@H]3[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N23)cc1
InChIInChI=1S/C27H37NO7Si/c1-17(35-36(7,8)27(3,4)5)24-23-15-21(34-18(2)29)13-14-22(28(23)25(24)30)26(31)33-16-19-9-11-20(32-6)12-10-19/h9-14,17,23-24H,15-16H2,1-8H3/t17-,23-,24-/m1/s1
InChIKeyHKLVMDQPXZAODC-UOKFIYJESA-N
XLogP4.71
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.68
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (7R,8S)-5-acetyloxy-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-oxo-1-azabicyclo[5.2.0]nona-2,4-diene-2-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (7R,8S)-5-acetyloxy-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-oxo-1-azabicyclo[5.2.0]nona-2,4-diene-2-carboxylate (CID 86752081) is (4-methoxyphenyl)methyl (7R,8S)-5-acetyloxy-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-oxo-1-azabicyclo[5.2.0]nona-2,4-diene-2-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (7R,8S)-5-acetyloxy-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-oxo-1-azabicyclo[5.2.0]nona-2,4-diene-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (7R,8S)-5-acetyloxy-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-oxo-1-azabicyclo[5.2.0]nona-2,4-diene-2-carboxylate is COc1ccc(COC(=O)C2=CC=C(OC(C)=O)C[C@@H]3[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N23)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (7R,8S)-5-acetyloxy-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-oxo-1-azabicyclo[5.2.0]nona-2,4-diene-2-carboxylate?
The InChIKey is HKLVMDQPXZAODC-UOKFIYJESA-N. The full InChI is InChI=1S/C27H37NO7Si/c1-17(35-36(7,8)27(3,4)5)24-23-15-21(34-18(2)29)13-14-22(28(23)25(24)30)26(31)33-16-19-9-11-20(32-6)12-10-19/h9-14,17,23-24H,15-16H2,1-8H3/t17-,23-,24-/m1/s1.
What are the key properties of (4-methoxyphenyl)methyl (7R,8S)-5-acetyloxy-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-oxo-1-azabicyclo[5.2.0]nona-2,4-diene-2-carboxylate?
(4-methoxyphenyl)methyl (7R,8S)-5-acetyloxy-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-oxo-1-azabicyclo[5.2.0]nona-2,4-diene-2-carboxylate has a molecular weight of 515.68 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (7R,8S)-5-acetyloxy-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-oxo-1-azabicyclo[5.2.0]nona-2,4-diene-2-carboxylate is sourced from PubChem (CID 86752081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).