potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(oxolan-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C12H14KNO5S — CID 23662432

IUPACpotassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(oxolan-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(C3CCCO3)S[C@H]12.[K+]
InChIInChI=1S/C12H15NO5S.K/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6;/h5-7,11,14H,2-4H2,1H3,(H,16,17);/q;+1/p-1/t5-,6?,7+,11-;/m1./s1
InChIKeyMGZJCPDUJRITBW-XVJSFZBMSA-M
MW323.41 g/mol
LogP-3.96
Rot. Bonds3

About potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(oxolan-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(oxolan-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 23662432) has the molecular formula C12H14KNO5S and a molecular weight of 323.41 g/mol. Its IUPAC name is potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(oxolan-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namepotassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(oxolan-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID23662432
Molecular FormulaC12H14KNO5S
Molecular Weight323.41 g/mol
Exact Mass323.02
IUPAC Namepotassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(oxolan-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(C3CCCO3)S[C@H]12.[K+]
InChIInChI=1S/C12H15NO5S.K/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6;/h5-7,11,14H,2-4H2,1H3,(H,16,17);/q;+1/p-1/t5-,6?,7+,11-;/m1./s1
InChIKeyMGZJCPDUJRITBW-XVJSFZBMSA-M
XLogP-3.96
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 5-3.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(oxolan-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(oxolan-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 23662432) is potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(oxolan-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(oxolan-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(oxolan-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(C3CCCO3)S[C@H]12.[K+].
What is the InChIKey of potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(oxolan-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is MGZJCPDUJRITBW-XVJSFZBMSA-M. The full InChI is InChI=1S/C12H15NO5S.K/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6;/h5-7,11,14H,2-4H2,1H3,(H,16,17);/q;+1/p-1/t5-,6?,7+,11-;/m1./s1.
What are the key properties of potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(oxolan-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(oxolan-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 323.41 g/mol, XLogP of -3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(oxolan-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 23662432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).