4-[2-[3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-fluorobenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonic acid

C42H51FO11S — CID 177111407

IUPAC4-[2-[3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-fluorobenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonic acid
SMILESCC(C)c1cc(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)c2ccc(F)c(OC(OC3C4CC5CC(C4)CC3C5)C(C)C)c2)cc(C(C)C)c1S(=O)(=O)O
InChIInChI=1S/C42H51FO11S/c1-18(2)27-15-26(16-28(19(3)4)38(27)55(47,48)49)50-40(45)33-29-17-30-34(33)41(46)53-37(30)36(29)52-39(44)23-7-8-31(43)32(14-23)51-42(20(5)6)54-35-24-10-21-9-22(12-24)13-25(35)11-21/h7-8,14-16,18-22,24-25,29-30,33-37,42H,9-13,17H2,1-6H3,(H,47,48,49)
InChIKeyUNWWVBIPMBNQTK-UHFFFAOYSA-N
MW782.92 g/mol
LogP7.46
Rot. Bonds12

About 4-[2-[3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-fluorobenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonic acid

4-[2-[3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-fluorobenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonic acid (PubChem CID 177111407) has the molecular formula C42H51FO11S and a molecular weight of 782.92 g/mol. Its IUPAC name is 4-[2-[3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-fluorobenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-[2-[3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-fluorobenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonic acid
PubChem CID177111407
Molecular FormulaC42H51FO11S
Molecular Weight782.92 g/mol
Exact Mass782.31
IUPAC Name4-[2-[3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-fluorobenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonic acid
SMILESCC(C)c1cc(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)c2ccc(F)c(OC(OC3C4CC5CC(C4)CC3C5)C(C)C)c2)cc(C(C)C)c1S(=O)(=O)O
InChIInChI=1S/C42H51FO11S/c1-18(2)27-15-26(16-28(19(3)4)38(27)55(47,48)49)50-40(45)33-29-17-30-34(33)41(46)53-37(30)36(29)52-39(44)23-7-8-31(43)32(14-23)51-42(20(5)6)54-35-24-10-21-9-22(12-24)13-25(35)11-21/h7-8,14-16,18-22,24-25,29-30,33-37,42H,9-13,17H2,1-6H3,(H,47,48,49)
InChIKeyUNWWVBIPMBNQTK-UHFFFAOYSA-N
XLogP7.46
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.92
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[2-[3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-fluorobenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonic 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-[3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-fluorobenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonic acid?
The IUPAC name of 4-[2-[3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-fluorobenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonic acid (CID 177111407) is 4-[2-[3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-fluorobenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonic acid.
What is the SMILES notation for 4-[2-[3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-fluorobenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonic acid?
The canonical SMILES for 4-[2-[3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-fluorobenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonic acid is CC(C)c1cc(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)c2ccc(F)c(OC(OC3C4CC5CC(C4)CC3C5)C(C)C)c2)cc(C(C)C)c1S(=O)(=O)O.
What is the InChIKey of 4-[2-[3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-fluorobenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonic acid?
The InChIKey is UNWWVBIPMBNQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51FO11S/c1-18(2)27-15-26(16-28(19(3)4)38(27)55(47,48)49)50-40(45)33-29-17-30-34(33)41(46)53-37(30)36(29)52-39(44)23-7-8-31(43)32(14-23)51-42(20(5)6)54-35-24-10-21-9-22(12-24)13-25(35)11-21/h7-8,14-16,18-22,24-25,29-30,33-37,42H,9-13,17H2,1-6H3,(H,47,48,49).
What are the key properties of 4-[2-[3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-fluorobenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonic acid?
4-[2-[3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-fluorobenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonic acid has a molecular weight of 782.92 g/mol, XLogP of 7.46, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-fluorobenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonic acid is sourced from PubChem (CID 177111407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).