sodium (4R,5S,6S)-3-(2-cyclohexyloxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C18H24NNaO6S — CID 122174201

IUPACsodium (4R,5S,6S)-3-(2-cyclohexyloxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SCC(=O)OC3CCCCC3)[C@H](C)[C@H]12.[Na+]
InChIInChI=1S/C18H25NO6S.Na/c1-9-14-13(10(2)20)17(22)19(14)15(18(23)24)16(9)26-8-12(21)25-11-6-4-3-5-7-11;/h9-11,13-14,20H,3-8H2,1-2H3,(H,23,24);/q;+1/p-1/t9-,10-,13-,14-;/m1./s1
InChIKeyBMXOROLNHYQYQZ-FNPUCXIFSA-M
MW405.45 g/mol
LogP-2.58
Rot. Bonds6

About sodium (4R,5S,6S)-3-(2-cyclohexyloxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium (4R,5S,6S)-3-(2-cyclohexyloxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 122174201) has the molecular formula C18H24NNaO6S and a molecular weight of 405.45 g/mol. Its IUPAC name is sodium (4R,5S,6S)-3-(2-cyclohexyloxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (4R,5S,6S)-3-(2-cyclohexyloxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID122174201
Molecular FormulaC18H24NNaO6S
Molecular Weight405.45 g/mol
Exact Mass405.12
IUPAC Namesodium (4R,5S,6S)-3-(2-cyclohexyloxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SCC(=O)OC3CCCCC3)[C@H](C)[C@H]12.[Na+]
InChIInChI=1S/C18H25NO6S.Na/c1-9-14-13(10(2)20)17(22)19(14)15(18(23)24)16(9)26-8-12(21)25-11-6-4-3-5-7-11;/h9-11,13-14,20H,3-8H2,1-2H3,(H,23,24);/q;+1/p-1/t9-,10-,13-,14-;/m1./s1
InChIKeyBMXOROLNHYQYQZ-FNPUCXIFSA-M
XLogP-2.58
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 5-2.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze sodium (4R,5S,6S)-3-(2-cyclohexyloxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-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 (4R,5S,6S)-3-(2-cyclohexyloxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of sodium (4R,5S,6S)-3-(2-cyclohexyloxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 122174201) is sodium (4R,5S,6S)-3-(2-cyclohexyloxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for sodium (4R,5S,6S)-3-(2-cyclohexyloxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for sodium (4R,5S,6S)-3-(2-cyclohexyloxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SCC(=O)OC3CCCCC3)[C@H](C)[C@H]12.[Na+].
What is the InChIKey of sodium (4R,5S,6S)-3-(2-cyclohexyloxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is BMXOROLNHYQYQZ-FNPUCXIFSA-M. The full InChI is InChI=1S/C18H25NO6S.Na/c1-9-14-13(10(2)20)17(22)19(14)15(18(23)24)16(9)26-8-12(21)25-11-6-4-3-5-7-11;/h9-11,13-14,20H,3-8H2,1-2H3,(H,23,24);/q;+1/p-1/t9-,10-,13-,14-;/m1./s1.
What are the key properties of sodium (4R,5S,6S)-3-(2-cyclohexyloxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
sodium (4R,5S,6S)-3-(2-cyclohexyloxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 405.45 g/mol, XLogP of -2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4R,5S,6S)-3-(2-cyclohexyloxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 122174201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).