(6R,7R)-7-amino-8-oxo-3-(oxolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;phosphane;pentahydrochloride

C11H22Cl5N2O4PS — CID 67907679

IUPAC(6R,7R)-7-amino-8-oxo-3-(oxolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;phosphane;pentahydrochloride
SMILESCl.Cl.Cl.Cl.Cl.N[C@@H]1C(=O)N2C(C(=O)O)=C(C3CCCO3)CS[C@H]12.P
InChIInChI=1S/C11H14N2O4S.5ClH.H3P/c12-7-9(14)13-8(11(15)16)5(4-18-10(7)13)6-2-1-3-17-6;;;;;;/h6-7,10H,1-4,12H2,(H,15,16);5*1H;1H3/t6?,7-,10-;;;;;;/m1....../s1
InChIKeyTVQWYUGQDNMQFG-ZOXDWMMVSA-N
MW486.61 g/mol
LogP1.91
Rot. Bonds2

About (6R,7R)-7-amino-8-oxo-3-(oxolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;phosphane;pentahydrochloride

(6R,7R)-7-amino-8-oxo-3-(oxolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;phosphane;pentahydrochloride (PubChem CID 67907679) has the molecular formula C11H22Cl5N2O4PS and a molecular weight of 486.61 g/mol. Its IUPAC name is (6R,7R)-7-amino-8-oxo-3-(oxolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;phosphane;pentahydrochloride.

Molecular Properties

Compound Name(6R,7R)-7-amino-8-oxo-3-(oxolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;phosphane;pentahydrochloride
PubChem CID67907679
Molecular FormulaC11H22Cl5N2O4PS
Molecular Weight486.61 g/mol
Exact Mass483.95
IUPAC Name(6R,7R)-7-amino-8-oxo-3-(oxolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;phosphane;pentahydrochloride
SMILESCl.Cl.Cl.Cl.Cl.N[C@@H]1C(=O)N2C(C(=O)O)=C(C3CCCO3)CS[C@H]12.P
InChIInChI=1S/C11H14N2O4S.5ClH.H3P/c12-7-9(14)13-8(11(15)16)5(4-18-10(7)13)6-2-1-3-17-6;;;;;;/h6-7,10H,1-4,12H2,(H,15,16);5*1H;1H3/t6?,7-,10-;;;;;;/m1....../s1
InChIKeyTVQWYUGQDNMQFG-ZOXDWMMVSA-N
XLogP1.91
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6R,7R)-7-amino-8-oxo-3-(oxolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;phosphane;pentahydrochloride with MolForge

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Launch Full Analysis

Related Compounds

prop-2-enyl (6R,7R)-7-amino-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 11537535
(6R,7R)-7-amino-8-oxo-3-(thiolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67723934
(6R,7R)-8-oxo-3-[(2R)-oxolan-2-yl]-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70256286
(6R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70594673
(6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(oxolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70255616
(6R,7R)-7-amino-8-oxo-3-(5-oxooxolan-3-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67622284
(6R,7R)-7-amino-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70356598
(6S)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 67860062
(6S,7R)-7-amino-3-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22884884
(6S)-7-amino-3-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22822964
(6R,7R)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 6998927
(6S,7S)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 7280830

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-amino-8-oxo-3-(oxolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;phosphane;pentahydrochloride?
The IUPAC name of (6R,7R)-7-amino-8-oxo-3-(oxolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;phosphane;pentahydrochloride (CID 67907679) is (6R,7R)-7-amino-8-oxo-3-(oxolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;phosphane;pentahydrochloride.
What is the SMILES notation for (6R,7R)-7-amino-8-oxo-3-(oxolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;phosphane;pentahydrochloride?
The canonical SMILES for (6R,7R)-7-amino-8-oxo-3-(oxolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;phosphane;pentahydrochloride is Cl.Cl.Cl.Cl.Cl.N[C@@H]1C(=O)N2C(C(=O)O)=C(C3CCCO3)CS[C@H]12.P.
What is the InChIKey of (6R,7R)-7-amino-8-oxo-3-(oxolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;phosphane;pentahydrochloride?
The InChIKey is TVQWYUGQDNMQFG-ZOXDWMMVSA-N. The full InChI is InChI=1S/C11H14N2O4S.5ClH.H3P/c12-7-9(14)13-8(11(15)16)5(4-18-10(7)13)6-2-1-3-17-6;;;;;;/h6-7,10H,1-4,12H2,(H,15,16);5*1H;1H3/t6?,7-,10-;;;;;;/m1....../s1.
What are the key properties of (6R,7R)-7-amino-8-oxo-3-(oxolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;phosphane;pentahydrochloride?
(6R,7R)-7-amino-8-oxo-3-(oxolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;phosphane;pentahydrochloride has a molecular weight of 486.61 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-amino-8-oxo-3-(oxolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;phosphane;pentahydrochloride is sourced from PubChem (CID 67907679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).