(4S,5R,6S)-3-[(9',9'-dioxospiro[1,4-oxazinan-4-ium-4,4'-9λ6-thia-10-aza-4-azoniatetracyclo[6.6.1.02,6.011,15]pentadeca-1,6,8(15),11,13-pentaene]-10'-yl)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C27H30N3O7S+ — CID 59959627

About (4S,5R,6S)-3-[(9',9'-dioxospiro[1,4-oxazinan-4-ium-4,4'-9λ6-thia-10-aza-4-azoniatetracyclo[6.6.1.02,6.011,15]pentadeca-1,6,8(15),11,13-pentaene]-10'-yl)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4S,5R,6S)-3-[(9',9'-dioxospiro[1,4-oxazinan-4-ium-4,4'-9λ6-thia-10-aza-4-azoniatetracyclo[6.6.1.02,6.011,15]pentadeca-1,6,8(15),11,13-pentaene]-10'-yl)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 59959627) has the molecular formula C27H30N3O7S+ and a molecular weight of 540.62 g/mol. Its IUPAC name is (4S,5R,6S)-3-[(9',9'-dioxospiro[1,4-oxazinan-4-ium-4,4'-9λ6-thia-10-aza-4-azoniatetracyclo[6.6.1.02,6.011,15]pentadeca-1,6,8(15),11,13-pentaene]-10'-yl)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S,5R,6S)-3-[(9',9'-dioxospiro[1,4-oxazinan-4-ium-4,4'-9λ6-thia-10-aza-4-azoniatetracyclo[6.6.1.02,6.011,15]pentadeca-1,6,8(15),11,13-pentaene]-10'-yl)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 59959627
• Molecular Formula: C27H30N3O7S+
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.18
• IUPAC Name: (4S,5R,6S)-3-[(9',9'-dioxospiro[1,4-oxazinan-4-ium-4,4'-9λ6-thia-10-aza-4-azoniatetracyclo[6.6.1.02,6.011,15]pentadeca-1,6,8(15),11,13-pentaene]-10'-yl)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN3c4cccc5c6c(cc(c45)S3(=O)=O)C[N+]3(CCOCC3)C6)[C@H](C)[C@H]12
• InChI: InChI=1S/C27H29N3O7S/c1-14-18(25(27(33)34)29-24(14)22(15(2)31)26(29)32)11-28-20-5-3-4-17-19-13-30(6-8-37-9-7-30)12-16(19)10-21(23(17)20)38(28,35)36/h3-5,10,14-15,22,24,31H,6-9,11-13H2,1-2H3/p+1/t14-,15+,22+,24+/m0/s1
• InChIKey: RSQSKRZOZJBLDV-GUISXPIWSA-O
• XLogP: 1.41
• TPSA: 124.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-3-[(9',9'-dioxospiro[1,4-oxazinan-4-ium-4,4'-9λ6-thia-10-aza-4-azoniatetracyclo[6.6.1.02,6.011,15]pentadeca-1,6,8(15),11,13-pentaene]-10'-yl)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4S,5R,6S)-3-[(9',9'-dioxospiro[1,4-oxazinan-4-ium-4,4'-9λ6-thia-10-aza-4-azoniatetracyclo[6.6.1.02,6.011,15]pentadeca-1,6,8(15),11,13-pentaene]-10'-yl)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 59959627) is (4S,5R,6S)-3-[(9',9'-dioxospiro[1,4-oxazinan-4-ium-4,4'-9λ6-thia-10-aza-4-azoniatetracyclo[6.6.1.02,6.011,15]pentadeca-1,6,8(15),11,13-pentaene]-10'-yl)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4S,5R,6S)-3-[(9',9'-dioxospiro[1,4-oxazinan-4-ium-4,4'-9λ6-thia-10-aza-4-azoniatetracyclo[6.6.1.02,6.011,15]pentadeca-1,6,8(15),11,13-pentaene]-10'-yl)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4S,5R,6S)-3-[(9',9'-dioxospiro[1,4-oxazinan-4-ium-4,4'-9λ6-thia-10-aza-4-azoniatetracyclo[6.6.1.02,6.011,15]pentadeca-1,6,8(15),11,13-pentaene]-10'-yl)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN3c4cccc5c6c(cc(c45)S3(=O)=O)C[N+]3(CCOCC3)C6)[C@H](C)[C@H]12.

What is the InChIKey of (4S,5R,6S)-3-[(9',9'-dioxospiro[1,4-oxazinan-4-ium-4,4'-9λ6-thia-10-aza-4-azoniatetracyclo[6.6.1.02,6.011,15]pentadeca-1,6,8(15),11,13-pentaene]-10'-yl)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is RSQSKRZOZJBLDV-GUISXPIWSA-O. The full InChI is InChI=1S/C27H29N3O7S/c1-14-18(25(27(33)34)29-24(14)22(15(2)31)26(29)32)11-28-20-5-3-4-17-19-13-30(6-8-37-9-7-30)12-16(19)10-21(23(17)20)38(28,35)36/h3-5,10,14-15,22,24,31H,6-9,11-13H2,1-2H3/p+1/t14-,15+,22+,24+/m0/s1.

What are the key properties of (4S,5R,6S)-3-[(9',9'-dioxospiro[1,4-oxazinan-4-ium-4,4'-9λ6-thia-10-aza-4-azoniatetracyclo[6.6.1.02,6.011,15]pentadeca-1,6,8(15),11,13-pentaene]-10'-yl)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4S,5R,6S)-3-[(9',9'-dioxospiro[1,4-oxazinan-4-ium-4,4'-9λ6-thia-10-aza-4-azoniatetracyclo[6.6.1.02,6.011,15]pentadeca-1,6,8(15),11,13-pentaene]-10'-yl)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 540.62 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,6S)-3-[(9',9'-dioxospiro[1,4-oxazinan-4-ium-4,4'-9λ6-thia-10-aza-4-azoniatetracyclo[6.6.1.02,6.011,15]pentadeca-1,6,8(15),11,13-pentaene]-10'-yl)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 59959627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).