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

C32H40O9S — CID 118154971

IUPAC4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonic acid
SMILESCC(C)c1cc(S(=O)(=O)O)cc(C(C)C)c1OC(=O)C12CC3CC1C(OC2=O)C3OC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C32H40O9S/c1-15(2)22-9-21(42(36,37)38)10-23(16(3)4)26(22)40-29(34)32-14-20-8-24(32)27(41-30(32)35)25(20)39-28(33)31-11-17-5-18(12-31)7-19(6-17)13-31/h9-10,15-20,24-25,27H,5-8,11-14H2,1-4H3,(H,36,37,38)
InChIKeyBWWCXCULSRQWIM-UHFFFAOYSA-N
MW600.73 g/mol
LogP5.17
Rot. Bonds7

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

4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonic acid (PubChem CID 118154971) has the molecular formula C32H40O9S and a molecular weight of 600.73 g/mol. Its IUPAC name is 4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonic acid
PubChem CID118154971
Molecular FormulaC32H40O9S
Molecular Weight600.73 g/mol
Exact Mass600.24
IUPAC Name4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonic acid
SMILESCC(C)c1cc(S(=O)(=O)O)cc(C(C)C)c1OC(=O)C12CC3CC1C(OC2=O)C3OC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C32H40O9S/c1-15(2)22-9-21(42(36,37)38)10-23(16(3)4)26(22)40-29(34)32-14-20-8-24(32)27(41-30(32)35)25(20)39-28(33)31-11-17-5-18(12-31)7-19(6-17)13-31/h9-10,15-20,24-25,27H,5-8,11-14H2,1-4H3,(H,36,37,38)
InChIKeyBWWCXCULSRQWIM-UHFFFAOYSA-N
XLogP5.17
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.73
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-6-carbonyl]oxy-3,5-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-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonic acid?
The IUPAC name of 4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonic acid (CID 118154971) is 4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonic acid.
What is the SMILES notation for 4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonic acid?
The canonical SMILES for 4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonic acid is CC(C)c1cc(S(=O)(=O)O)cc(C(C)C)c1OC(=O)C12CC3CC1C(OC2=O)C3OC(=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-6-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonic acid?
The InChIKey is BWWCXCULSRQWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O9S/c1-15(2)22-9-21(42(36,37)38)10-23(16(3)4)26(22)40-29(34)32-14-20-8-24(32)27(41-30(32)35)25(20)39-28(33)31-11-17-5-18(12-31)7-19(6-17)13-31/h9-10,15-20,24-25,27H,5-8,11-14H2,1-4H3,(H,36,37,38).
What are the key properties of 4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonic acid?
4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonic acid has a molecular weight of 600.73 g/mol, XLogP of 5.17, 7 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-6-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonic acid is sourced from PubChem (CID 118154971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).