(1S,8R)-4-(acetyloxymethyl)-2,2,7-trioxo-8-[(2-oxochromene-3-carbonyl)amino]-2lambda6-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid

C21H17NO10S — CID 10528543

IUPAC(1S,8R)-4-(acetyloxymethyl)-2,2,7-trioxo-8-[(2-oxochromene-3-carbonyl)amino]-2lambda6-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)C2C(=O)[C@@H](NC(=O)c3cc4ccccc4oc3=O)[C@H]2S(=O)(=O)C1
InChIInChI=1S/C21H17NO10S/c1-9(23)31-7-11-8-33(29,30)18-15(14(11)20(26)27)17(24)16(18)22-19(25)12-6-10-4-2-3-5-13(10)32-21(12)28/h2-6,15-16,18H,7-8H2,1H3,(H,22,25)(H,26,27)/t15?,16-,18+/m1/s1
InChIKeyWJBCZFLWLKZFEY-IDCZIQLBSA-N
MW475.43 g/mol
LogP-0.17
Rot. Bonds5

About (1S,8R)-4-(acetyloxymethyl)-2,2,7-trioxo-8-[(2-oxochromene-3-carbonyl)amino]-2lambda6-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid

(1S,8R)-4-(acetyloxymethyl)-2,2,7-trioxo-8-[(2-oxochromene-3-carbonyl)amino]-2lambda6-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid (PubChem CID 10528543) has the molecular formula C21H17NO10S and a molecular weight of 475.43 g/mol. Its IUPAC name is (1S,8R)-4-(acetyloxymethyl)-2,2,7-trioxo-8-[(2-oxochromene-3-carbonyl)amino]-2lambda6-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid.

Molecular Properties

Compound Name(1S,8R)-4-(acetyloxymethyl)-2,2,7-trioxo-8-[(2-oxochromene-3-carbonyl)amino]-2lambda6-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid
PubChem CID10528543
Molecular FormulaC21H17NO10S
Molecular Weight475.43 g/mol
Exact Mass475.06
IUPAC Name(1S,8R)-4-(acetyloxymethyl)-2,2,7-trioxo-8-[(2-oxochromene-3-carbonyl)amino]-2lambda6-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)C2C(=O)[C@@H](NC(=O)c3cc4ccccc4oc3=O)[C@H]2S(=O)(=O)C1
InChIInChI=1S/C21H17NO10S/c1-9(23)31-7-11-8-33(29,30)18-15(14(11)20(26)27)17(24)16(18)22-19(25)12-6-10-4-2-3-5-13(10)32-21(12)28/h2-6,15-16,18H,7-8H2,1H3,(H,22,25)(H,26,27)/t15?,16-,18+/m1/s1
InChIKeyWJBCZFLWLKZFEY-IDCZIQLBSA-N
XLogP-0.17
TPSA174.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,8R)-4-(acetyloxymethyl)-2,2,7-trioxo-8-[(2-oxochromene-3-carbonyl)amino]-2lambda6-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid?
The IUPAC name of (1S,8R)-4-(acetyloxymethyl)-2,2,7-trioxo-8-[(2-oxochromene-3-carbonyl)amino]-2lambda6-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid (CID 10528543) is (1S,8R)-4-(acetyloxymethyl)-2,2,7-trioxo-8-[(2-oxochromene-3-carbonyl)amino]-2lambda6-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid.
What is the SMILES notation for (1S,8R)-4-(acetyloxymethyl)-2,2,7-trioxo-8-[(2-oxochromene-3-carbonyl)amino]-2lambda6-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid?
The canonical SMILES for (1S,8R)-4-(acetyloxymethyl)-2,2,7-trioxo-8-[(2-oxochromene-3-carbonyl)amino]-2lambda6-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid is CC(=O)OCC1=C(C(=O)O)C2C(=O)[C@@H](NC(=O)c3cc4ccccc4oc3=O)[C@H]2S(=O)(=O)C1.
What is the InChIKey of (1S,8R)-4-(acetyloxymethyl)-2,2,7-trioxo-8-[(2-oxochromene-3-carbonyl)amino]-2lambda6-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid?
The InChIKey is WJBCZFLWLKZFEY-IDCZIQLBSA-N. The full InChI is InChI=1S/C21H17NO10S/c1-9(23)31-7-11-8-33(29,30)18-15(14(11)20(26)27)17(24)16(18)22-19(25)12-6-10-4-2-3-5-13(10)32-21(12)28/h2-6,15-16,18H,7-8H2,1H3,(H,22,25)(H,26,27)/t15?,16-,18+/m1/s1.
What are the key properties of (1S,8R)-4-(acetyloxymethyl)-2,2,7-trioxo-8-[(2-oxochromene-3-carbonyl)amino]-2lambda6-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid?
(1S,8R)-4-(acetyloxymethyl)-2,2,7-trioxo-8-[(2-oxochromene-3-carbonyl)amino]-2lambda6-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid has a molecular weight of 475.43 g/mol, XLogP of -0.17, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-4-(acetyloxymethyl)-2,2,7-trioxo-8-[(2-oxochromene-3-carbonyl)amino]-2lambda6-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid is sourced from PubChem (CID 10528543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).