(6R)-4-(acetyloxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C10H11NO7S — CID 67921636

IUPAC(6R)-4-(acetyloxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1C=C(C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIInChI=1S/C10H11NO7S/c1-5(12)18-4-6-2-7(10(14)15)11-8(13)3-9(11)19(6,16)17/h2,6,9H,3-4H2,1H3,(H,14,15)/t6?,9-/m1/s1
InChIKeyBVZJAIIFVUDNDN-IOJJLOCKSA-N
MW289.27 g/mol
LogP-1.13
Rot. Bonds3

About (6R)-4-(acetyloxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-4-(acetyloxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 67921636) has the molecular formula C10H11NO7S and a molecular weight of 289.27 g/mol. Its IUPAC name is (6R)-4-(acetyloxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-4-(acetyloxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID67921636
Molecular FormulaC10H11NO7S
Molecular Weight289.27 g/mol
Exact Mass289.03
IUPAC Name(6R)-4-(acetyloxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1C=C(C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIInChI=1S/C10H11NO7S/c1-5(12)18-4-6-2-7(10(14)15)11-8(13)3-9(11)19(6,16)17/h2,6,9H,3-4H2,1H3,(H,14,15)/t6?,9-/m1/s1
InChIKeyBVZJAIIFVUDNDN-IOJJLOCKSA-N
XLogP-1.13
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 5-1.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6R)-4-(acetyloxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-4-(acetyloxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 67921636) is (6R)-4-(acetyloxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-4-(acetyloxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-4-(acetyloxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1C=C(C(=O)O)N2C(=O)C[C@H]2S1(=O)=O.
What is the InChIKey of (6R)-4-(acetyloxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is BVZJAIIFVUDNDN-IOJJLOCKSA-N. The full InChI is InChI=1S/C10H11NO7S/c1-5(12)18-4-6-2-7(10(14)15)11-8(13)3-9(11)19(6,16)17/h2,6,9H,3-4H2,1H3,(H,14,15)/t6?,9-/m1/s1.
What are the key properties of (6R)-4-(acetyloxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-4-(acetyloxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 289.27 g/mol, XLogP of -1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-(acetyloxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 67921636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).