(1R)-1-[(5R,6S)-3-(1-hydroxythiolan-1-ium-3-yl)sulfanyl-2-[[5-(2-methylpropyl)-2-oxo-1,3-dioxol-4-yl]methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethanolate

C20H25NO8S3 — CID 24897713

About (1R)-1-[(5R,6S)-3-(1-hydroxythiolan-1-ium-3-yl)sulfanyl-2-[[5-(2-methylpropyl)-2-oxo-1,3-dioxol-4-yl]methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethanolate

(1R)-1-[(5R,6S)-3-(1-hydroxythiolan-1-ium-3-yl)sulfanyl-2-[[5-(2-methylpropyl)-2-oxo-1,3-dioxol-4-yl]methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethanolate (PubChem CID 24897713) has the molecular formula C20H25NO8S3 and a molecular weight of 503.62 g/mol. Its IUPAC name is (1R)-1-[(5R,6S)-3-(1-hydroxythiolan-1-ium-3-yl)sulfanyl-2-[[5-(2-methylpropyl)-2-oxo-1,3-dioxol-4-yl]methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethanolate.

Molecular Properties

• Compound Name: (1R)-1-[(5R,6S)-3-(1-hydroxythiolan-1-ium-3-yl)sulfanyl-2-[[5-(2-methylpropyl)-2-oxo-1,3-dioxol-4-yl]methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethanolate
• PubChem CID: 24897713
• Molecular Formula: C20H25NO8S3
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.07
• IUPAC Name: (1R)-1-[(5R,6S)-3-(1-hydroxythiolan-1-ium-3-yl)sulfanyl-2-[[5-(2-methylpropyl)-2-oxo-1,3-dioxol-4-yl]methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethanolate
• SMILES: CC(C)Cc1oc(=O)oc1COC(=O)C1=C(SC2CC[S+](O)C2)S[C@@H]2[C@@H]([C@@H](C)[O-])C(=O)N12
• InChI: InChI=1S/C20H25NO8S3/c1-9(2)6-12-13(29-20(25)28-12)7-27-18(24)15-19(30-11-4-5-32(26)8-11)31-17-14(10(3)22)16(23)21(15)17/h9-11,14,17,26H,4-8H2,1-3H3/t10-,11?,14+,17-,32?/m1/s1
• InChIKey: KGGSDESYUBKPLC-OBBNSSNTSA-N
• XLogP: 1.52
• TPSA: 133.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(5R,6S)-3-(1-hydroxythiolan-1-ium-3-yl)sulfanyl-2-[[5-(2-methylpropyl)-2-oxo-1,3-dioxol-4-yl]methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethanolate?

The IUPAC name of (1R)-1-[(5R,6S)-3-(1-hydroxythiolan-1-ium-3-yl)sulfanyl-2-[[5-(2-methylpropyl)-2-oxo-1,3-dioxol-4-yl]methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethanolate (CID 24897713) is (1R)-1-[(5R,6S)-3-(1-hydroxythiolan-1-ium-3-yl)sulfanyl-2-[[5-(2-methylpropyl)-2-oxo-1,3-dioxol-4-yl]methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethanolate.

What is the SMILES notation for (1R)-1-[(5R,6S)-3-(1-hydroxythiolan-1-ium-3-yl)sulfanyl-2-[[5-(2-methylpropyl)-2-oxo-1,3-dioxol-4-yl]methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethanolate?

The canonical SMILES for (1R)-1-[(5R,6S)-3-(1-hydroxythiolan-1-ium-3-yl)sulfanyl-2-[[5-(2-methylpropyl)-2-oxo-1,3-dioxol-4-yl]methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethanolate is CC(C)Cc1oc(=O)oc1COC(=O)C1=C(SC2CC[S+](O)C2)S[C@@H]2[C@@H]([C@@H](C)[O-])C(=O)N12.

What is the InChIKey of (1R)-1-[(5R,6S)-3-(1-hydroxythiolan-1-ium-3-yl)sulfanyl-2-[[5-(2-methylpropyl)-2-oxo-1,3-dioxol-4-yl]methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethanolate?

The InChIKey is KGGSDESYUBKPLC-OBBNSSNTSA-N. The full InChI is InChI=1S/C20H25NO8S3/c1-9(2)6-12-13(29-20(25)28-12)7-27-18(24)15-19(30-11-4-5-32(26)8-11)31-17-14(10(3)22)16(23)21(15)17/h9-11,14,17,26H,4-8H2,1-3H3/t10-,11?,14+,17-,32?/m1/s1.

What are the key properties of (1R)-1-[(5R,6S)-3-(1-hydroxythiolan-1-ium-3-yl)sulfanyl-2-[[5-(2-methylpropyl)-2-oxo-1,3-dioxol-4-yl]methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethanolate?

(1R)-1-[(5R,6S)-3-(1-hydroxythiolan-1-ium-3-yl)sulfanyl-2-[[5-(2-methylpropyl)-2-oxo-1,3-dioxol-4-yl]methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethanolate has a molecular weight of 503.62 g/mol, XLogP of 1.52, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[(5R,6S)-3-(1-hydroxythiolan-1-ium-3-yl)sulfanyl-2-[[5-(2-methylpropyl)-2-oxo-1,3-dioxol-4-yl]methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethanolate is sourced from PubChem (CID 24897713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).