methyl 2-[(2S,3S,4S,5S,6S,7R)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-7-methoxy-8-oxo-4-phenyl-1-azabicyclo[4.2.0]octan-3-yl]acetate

C27H37NO9 — CID 11027723

IUPACmethyl 2-[(2S,3S,4S,5S,6S,7R)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-7-methoxy-8-oxo-4-phenyl-1-azabicyclo[4.2.0]octan-3-yl]acetate
SMILESCOC(=O)C[C@H]1[C@@H](c2ccccc2)[C@H](O)[C@H]2[C@@H](OC)C(=O)N2[C@@H]1[C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C27H37NO9/c1-26(2)34-13-16(35-26)22-23(37-27(3,4)36-22)19-15(12-17(29)32-5)18(14-10-8-7-9-11-14)21(30)20-24(33-6)25(31)28(19)20/h7-11,15-16,18-24,30H,12-13H2,1-6H3/t15-,16+,18+,19-,20-,21-,22+,23+,24+/m0/s1
InChIKeyQDCLSZJLNNJGJS-YVWXJISKSA-N
MW519.59 g/mol
LogP1.59
Rot. Bonds6

About methyl 2-[(2S,3S,4S,5S,6S,7R)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-7-methoxy-8-oxo-4-phenyl-1-azabicyclo[4.2.0]octan-3-yl]acetate

methyl 2-[(2S,3S,4S,5S,6S,7R)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-7-methoxy-8-oxo-4-phenyl-1-azabicyclo[4.2.0]octan-3-yl]acetate (PubChem CID 11027723) has the molecular formula C27H37NO9 and a molecular weight of 519.59 g/mol. Its IUPAC name is methyl 2-[(2S,3S,4S,5S,6S,7R)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-7-methoxy-8-oxo-4-phenyl-1-azabicyclo[4.2.0]octan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3S,4S,5S,6S,7R)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-7-methoxy-8-oxo-4-phenyl-1-azabicyclo[4.2.0]octan-3-yl]acetate
PubChem CID11027723
Molecular FormulaC27H37NO9
Molecular Weight519.59 g/mol
Exact Mass519.25
IUPAC Namemethyl 2-[(2S,3S,4S,5S,6S,7R)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-7-methoxy-8-oxo-4-phenyl-1-azabicyclo[4.2.0]octan-3-yl]acetate
SMILESCOC(=O)C[C@H]1[C@@H](c2ccccc2)[C@H](O)[C@H]2[C@@H](OC)C(=O)N2[C@@H]1[C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C27H37NO9/c1-26(2)34-13-16(35-26)22-23(37-27(3,4)36-22)19-15(12-17(29)32-5)18(14-10-8-7-9-11-14)21(30)20-24(33-6)25(31)28(19)20/h7-11,15-16,18-24,30H,12-13H2,1-6H3/t15-,16+,18+,19-,20-,21-,22+,23+,24+/m0/s1
InChIKeyQDCLSZJLNNJGJS-YVWXJISKSA-N
XLogP1.59
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.59
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[(2S,3S,4S,5S,6S,7R)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-7-methoxy-8-oxo-4-phenyl-1-azabicyclo[4.2.0]octan-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3S,4S,5S,6S,7R)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-7-methoxy-8-oxo-4-phenyl-1-azabicyclo[4.2.0]octan-3-yl]acetate?
The IUPAC name of methyl 2-[(2S,3S,4S,5S,6S,7R)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-7-methoxy-8-oxo-4-phenyl-1-azabicyclo[4.2.0]octan-3-yl]acetate (CID 11027723) is methyl 2-[(2S,3S,4S,5S,6S,7R)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-7-methoxy-8-oxo-4-phenyl-1-azabicyclo[4.2.0]octan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3S,4S,5S,6S,7R)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-7-methoxy-8-oxo-4-phenyl-1-azabicyclo[4.2.0]octan-3-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3S,4S,5S,6S,7R)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-7-methoxy-8-oxo-4-phenyl-1-azabicyclo[4.2.0]octan-3-yl]acetate is COC(=O)C[C@H]1[C@@H](c2ccccc2)[C@H](O)[C@H]2[C@@H](OC)C(=O)N2[C@@H]1[C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of methyl 2-[(2S,3S,4S,5S,6S,7R)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-7-methoxy-8-oxo-4-phenyl-1-azabicyclo[4.2.0]octan-3-yl]acetate?
The InChIKey is QDCLSZJLNNJGJS-YVWXJISKSA-N. The full InChI is InChI=1S/C27H37NO9/c1-26(2)34-13-16(35-26)22-23(37-27(3,4)36-22)19-15(12-17(29)32-5)18(14-10-8-7-9-11-14)21(30)20-24(33-6)25(31)28(19)20/h7-11,15-16,18-24,30H,12-13H2,1-6H3/t15-,16+,18+,19-,20-,21-,22+,23+,24+/m0/s1.
What are the key properties of methyl 2-[(2S,3S,4S,5S,6S,7R)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-7-methoxy-8-oxo-4-phenyl-1-azabicyclo[4.2.0]octan-3-yl]acetate?
methyl 2-[(2S,3S,4S,5S,6S,7R)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-7-methoxy-8-oxo-4-phenyl-1-azabicyclo[4.2.0]octan-3-yl]acetate has a molecular weight of 519.59 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3S,4S,5S,6S,7R)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-7-methoxy-8-oxo-4-phenyl-1-azabicyclo[4.2.0]octan-3-yl]acetate is sourced from PubChem (CID 11027723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).