sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-3H-1,3-benzoxazol-5-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl (5R,6S)-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C39H41N4NaO12Si — CID 162079257

IUPACsodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-3H-1,3-benzoxazol-5-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl (5R,6S)-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C(c2ccc3oc(=O)n(C)c3c2)C[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N12.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc4oc(=O)[nH]c4c3)C[C@H]12.[Na+]
InChIInChI=1S/C23H28N2O6Si.C16H14N2O6.Na/c1-7-10-29-22(27)20-15(14-8-9-18-16(11-14)24(3)23(28)30-18)12-17-19(21(26)25(17)20)13(2)31-32(4,5)6;1-6(19)12-10-5-8(13(15(21)22)18(10)14(12)20)7-2-3-11-9(4-7)17-16(23)24-11;/h7-9,11,13,17,19H,1,10,12H2,2-6H3;2-4,6,10,12,19H,5H2,1H3,(H,17,23)(H,21,22);/q;;+1/p-1/t13-,17-,19-;6-,10-,12-;/m11./s1
InChIKeyZCCSNDOAVBTSFW-VHKVWQRCSA-M
MW808.85 g/mol
LogP-0.76
Rot. Bonds10

About sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-3H-1,3-benzoxazol-5-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl (5R,6S)-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-3H-1,3-benzoxazol-5-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl (5R,6S)-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 162079257) has the molecular formula C39H41N4NaO12Si and a molecular weight of 808.85 g/mol. Its IUPAC name is sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-3H-1,3-benzoxazol-5-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl (5R,6S)-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-3H-1,3-benzoxazol-5-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl (5R,6S)-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID162079257
Molecular FormulaC39H41N4NaO12Si
Molecular Weight808.85 g/mol
Exact Mass808.24
IUPAC Namesodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-3H-1,3-benzoxazol-5-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl (5R,6S)-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C(c2ccc3oc(=O)n(C)c3c2)C[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N12.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc4oc(=O)[nH]c4c3)C[C@H]12.[Na+]
InChIInChI=1S/C23H28N2O6Si.C16H14N2O6.Na/c1-7-10-29-22(27)20-15(14-8-9-18-16(11-14)24(3)23(28)30-18)12-17-19(21(26)25(17)20)13(2)31-32(4,5)6;1-6(19)12-10-5-8(13(15(21)22)18(10)14(12)20)7-2-3-11-9(4-7)17-16(23)24-11;/h7-9,11,13,17,19H,1,10,12H2,2-6H3;2-4,6,10,12,19H,5H2,1H3,(H,17,23)(H,21,22);/q;;+1/p-1/t13-,17-,19-;6-,10-,12-;/m11./s1
InChIKeyZCCSNDOAVBTSFW-VHKVWQRCSA-M
XLogP-0.76
TPSA217.65 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.85
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-3H-1,3-benzoxazol-5-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl (5R,6S)-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-3H-1,3-benzoxazol-5-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl (5R,6S)-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-3H-1,3-benzoxazol-5-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl (5R,6S)-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 162079257) is sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-3H-1,3-benzoxazol-5-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl (5R,6S)-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-3H-1,3-benzoxazol-5-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl (5R,6S)-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-3H-1,3-benzoxazol-5-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl (5R,6S)-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=C(c2ccc3oc(=O)n(C)c3c2)C[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N12.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc4oc(=O)[nH]c4c3)C[C@H]12.[Na+].
What is the InChIKey of sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-3H-1,3-benzoxazol-5-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl (5R,6S)-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is ZCCSNDOAVBTSFW-VHKVWQRCSA-M. The full InChI is InChI=1S/C23H28N2O6Si.C16H14N2O6.Na/c1-7-10-29-22(27)20-15(14-8-9-18-16(11-14)24(3)23(28)30-18)12-17-19(21(26)25(17)20)13(2)31-32(4,5)6;1-6(19)12-10-5-8(13(15(21)22)18(10)14(12)20)7-2-3-11-9(4-7)17-16(23)24-11;/h7-9,11,13,17,19H,1,10,12H2,2-6H3;2-4,6,10,12,19H,5H2,1H3,(H,17,23)(H,21,22);/q;;+1/p-1/t13-,17-,19-;6-,10-,12-;/m11./s1.
What are the key properties of sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-3H-1,3-benzoxazol-5-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl (5R,6S)-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-3H-1,3-benzoxazol-5-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl (5R,6S)-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 808.85 g/mol, XLogP of -0.76, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-3H-1,3-benzoxazol-5-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;prop-2-enyl (5R,6S)-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 162079257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).