4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid

C26H28O9S — CID 118154942

IUPAC4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
SMILESO=C1OC2C3CC(C2OC(=O)C24CC5CC(CC(C5)C2)C4)C(C(=O)Oc2ccc(S(=O)(=O)O)cc2)C13
InChIInChI=1S/C26H28O9S/c27-23(33-15-1-3-16(4-2-15)36(30,31)32)19-18-8-17-20(19)24(28)34-21(17)22(18)35-25(29)26-9-12-5-13(10-26)7-14(6-12)11-26/h1-4,12-14,17-22H,5-11H2,(H,30,31,32)
InChIKeyPCTHPQHTPOVXBK-UHFFFAOYSA-N
MW516.57 g/mol
LogP2.77
Rot. Bonds5

About 4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid

4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid (PubChem CID 118154942) has the molecular formula C26H28O9S and a molecular weight of 516.57 g/mol. Its IUPAC name is 4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid.

Molecular Properties

Compound Name4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
PubChem CID118154942
Molecular FormulaC26H28O9S
Molecular Weight516.57 g/mol
Exact Mass516.15
IUPAC Name4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
SMILESO=C1OC2C3CC(C2OC(=O)C24CC5CC(CC(C5)C2)C4)C(C(=O)Oc2ccc(S(=O)(=O)O)cc2)C13
InChIInChI=1S/C26H28O9S/c27-23(33-15-1-3-16(4-2-15)36(30,31)32)19-18-8-17-20(19)24(28)34-21(17)22(18)35-25(29)26-9-12-5-13(10-26)7-14(6-12)11-26/h1-4,12-14,17-22H,5-11H2,(H,30,31,32)
InChIKeyPCTHPQHTPOVXBK-UHFFFAOYSA-N
XLogP2.77
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.57
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid?
The IUPAC name of 4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid (CID 118154942) is 4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid.
What is the SMILES notation for 4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid?
The canonical SMILES for 4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid is O=C1OC2C3CC(C2OC(=O)C24CC5CC(CC(C5)C2)C4)C(C(=O)Oc2ccc(S(=O)(=O)O)cc2)C13.
What is the InChIKey of 4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid?
The InChIKey is PCTHPQHTPOVXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O9S/c27-23(33-15-1-3-16(4-2-15)36(30,31)32)19-18-8-17-20(19)24(28)34-21(17)22(18)35-25(29)26-9-12-5-13(10-26)7-14(6-12)11-26/h1-4,12-14,17-22H,5-11H2,(H,30,31,32).
What are the key properties of 4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid?
4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid has a molecular weight of 516.57 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid is sourced from PubChem (CID 118154942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).