2-[4-methyl-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxyethanesulfonate

C19H19O9S- — CID 146784577

IUPAC2-[4-methyl-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxyethanesulfonate
SMILESCc1ccc(C(=O)OCCS(=O)(=O)[O-])cc1OC(=O)C1C2CC3OC(=O)C1C3C2
InChIInChI=1S/C19H20O9S/c1-9-2-3-10(17(20)26-4-5-29(23,24)25)7-13(9)27-18(21)15-11-6-12-14(8-11)28-19(22)16(12)15/h2-3,7,11-12,14-16H,4-6,8H2,1H3,(H,23,24,25)/p-1
InChIKeyRUIMCLUFMQXPOQ-UHFFFAOYSA-M
MW423.42 g/mol
LogP0.80
Rot. Bonds6

About 2-[4-methyl-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxyethanesulfonate

2-[4-methyl-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxyethanesulfonate (PubChem CID 146784577) has the molecular formula C19H19O9S- and a molecular weight of 423.42 g/mol. Its IUPAC name is 2-[4-methyl-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[4-methyl-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxyethanesulfonate
PubChem CID146784577
Molecular FormulaC19H19O9S-
Molecular Weight423.42 g/mol
Exact Mass423.08
IUPAC Name2-[4-methyl-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxyethanesulfonate
SMILESCc1ccc(C(=O)OCCS(=O)(=O)[O-])cc1OC(=O)C1C2CC3OC(=O)C1C3C2
InChIInChI=1S/C19H20O9S/c1-9-2-3-10(17(20)26-4-5-29(23,24)25)7-13(9)27-18(21)15-11-6-12-14(8-11)28-19(22)16(12)15/h2-3,7,11-12,14-16H,4-6,8H2,1H3,(H,23,24,25)/p-1
InChIKeyRUIMCLUFMQXPOQ-UHFFFAOYSA-M
XLogP0.80
TPSA136.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[4-methyl-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxyethanesulfonate with MolForge

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Related Compounds

3,3,3-trifluoro-2-[[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]amino]-2-(trifluoromethyl)propane-1-sulfonate
CID 156684150
ethyl 4-[[(1R,3R,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoate
CID 51704920
[2-(2,6-dimethylanilino)-2-oxoethyl] (1S,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 98125687
[2-(4-acetylanilino)-2-oxoethyl] (1R,3S,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 124766217
[2-(3,5-dimethylanilino)-2-oxoethyl] (1R,3S,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 7263840
(1R,3R,6R,7S,9R)-N-(3-chloro-4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 22525365
(1R,3S,6R,7R,9R)-N-(3-chloro-4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 1262120
2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxyethanesulfonate;[4-(2,2-difluoropropoxy)-4-oxobutyl] 4-iodobenzoate;2-[3-(3-iodobenzoyl)oxypropanoyloxy]ethanesulfonate;3,3,3-trifluoro-2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate
CID 161140317
[2-(2,3-dimethylanilino)-2-oxoethyl] (1R,3R,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 51890912
[2-oxo-2-[4-(2,2,2-trifluoroacetyl)oxyphenyl]ethyl] (1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 11936187
2-morpholin-4-ylethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 166930158
[2-(2-ethoxyanilino)-2-oxoethyl] (1R,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 11903596

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxyethanesulfonate?
The IUPAC name of 2-[4-methyl-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxyethanesulfonate (CID 146784577) is 2-[4-methyl-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxyethanesulfonate.
What is the SMILES notation for 2-[4-methyl-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxyethanesulfonate?
The canonical SMILES for 2-[4-methyl-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxyethanesulfonate is Cc1ccc(C(=O)OCCS(=O)(=O)[O-])cc1OC(=O)C1C2CC3OC(=O)C1C3C2.
What is the InChIKey of 2-[4-methyl-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxyethanesulfonate?
The InChIKey is RUIMCLUFMQXPOQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H20O9S/c1-9-2-3-10(17(20)26-4-5-29(23,24)25)7-13(9)27-18(21)15-11-6-12-14(8-11)28-19(22)16(12)15/h2-3,7,11-12,14-16H,4-6,8H2,1H3,(H,23,24,25)/p-1.
What are the key properties of 2-[4-methyl-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxyethanesulfonate?
2-[4-methyl-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxyethanesulfonate has a molecular weight of 423.42 g/mol, XLogP of 0.80, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxyethanesulfonate is sourced from PubChem (CID 146784577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).