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

C30H36O9S — CID 118154943

IUPAC4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)c(C(C)C)cc1OC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H36O9S/c1-13(2)18-9-21(14(3)4-22(18)40(34,35)36)37-27(31)23-20-8-19-24(23)28(32)38-25(19)26(20)39-29(33)30-10-15-5-16(11-30)7-17(6-15)12-30/h4,9,13,15-17,19-20,23-26H,5-8,10-12H2,1-3H3,(H,34,35,36)
InChIKeyXLDPHDPZKLOLMY-UHFFFAOYSA-N
MW572.68 g/mol
LogP4.21
Rot. Bonds6

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

4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid (PubChem CID 118154943) has the molecular formula C30H36O9S and a molecular weight of 572.68 g/mol. Its IUPAC name is 4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid.

Molecular Properties

Compound Name4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
PubChem CID118154943
Molecular FormulaC30H36O9S
Molecular Weight572.68 g/mol
Exact Mass572.21
IUPAC Name4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)c(C(C)C)cc1OC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H36O9S/c1-13(2)18-9-21(14(3)4-22(18)40(34,35)36)37-27(31)23-20-8-19-24(23)28(32)38-25(19)26(20)39-29(33)30-10-15-5-16(11-30)7-17(6-15)12-30/h4,9,13,15-17,19-20,23-26H,5-8,10-12H2,1-3H3,(H,34,35,36)
InChIKeyXLDPHDPZKLOLMY-UHFFFAOYSA-N
XLogP4.21
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.68
LogP ≤ 54.21
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'}

Analyze 4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid?
The IUPAC name of 4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid (CID 118154943) is 4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid.
What is the SMILES notation for 4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid?
The canonical SMILES for 4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid is Cc1cc(S(=O)(=O)O)c(C(C)C)cc1OC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid?
The InChIKey is XLDPHDPZKLOLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O9S/c1-13(2)18-9-21(14(3)4-22(18)40(34,35)36)37-27(31)23-20-8-19-24(23)28(32)38-25(19)26(20)39-29(33)30-10-15-5-16(11-30)7-17(6-15)12-30/h4,9,13,15-17,19-20,23-26H,5-8,10-12H2,1-3H3,(H,34,35,36).
What are the key properties of 4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid?
4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid has a molecular weight of 572.68 g/mol, XLogP of 4.21, 6 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]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid is sourced from PubChem (CID 118154943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).