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

C32H40O9S — CID 118154944

IUPAC4-[2-(adamantane-1-carbonyloxy)-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)C23CC4CC(CC(C4)C2)C3)cc(C(C)C)c1S(=O)(=O)O
InChIInChI=1S/C32H40O9S/c1-14(2)20-8-19(9-21(15(3)4)28(20)42(36,37)38)39-29(33)24-23-10-22-25(24)30(34)40-26(22)27(23)41-31(35)32-11-16-5-17(12-32)7-18(6-16)13-32/h8-9,14-18,22-27H,5-7,10-13H2,1-4H3,(H,36,37,38)
InChIKeyDYAIUNIQILZZPW-UHFFFAOYSA-N
MW600.73 g/mol
LogP5.02
Rot. Bonds7

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

4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonic acid (PubChem CID 118154944) 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-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonic acid
PubChem CID118154944
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-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonic acid
SMILESCC(C)c1cc(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C23CC4CC(CC(C4)C2)C3)cc(C(C)C)c1S(=O)(=O)O
InChIInChI=1S/C32H40O9S/c1-14(2)20-8-19(9-21(15(3)4)28(20)42(36,37)38)39-29(33)24-23-10-22-25(24)30(34)40-26(22)27(23)41-31(35)32-11-16-5-17(12-32)7-18(6-16)13-32/h8-9,14-18,22-27H,5-7,10-13H2,1-4H3,(H,36,37,38)
InChIKeyDYAIUNIQILZZPW-UHFFFAOYSA-N
XLogP5.02
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 ≤ 55.02
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]oxy-2,6-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-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonic acid (CID 118154944) is 4-[2-(adamantane-1-carbonyloxy)-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-(adamantane-1-carbonyloxy)-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-(adamantane-1-carbonyloxy)-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)C23CC4CC(CC(C4)C2)C3)cc(C(C)C)c1S(=O)(=O)O.
What is the InChIKey of 4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonic acid?
The InChIKey is DYAIUNIQILZZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O9S/c1-14(2)20-8-19(9-21(15(3)4)28(20)42(36,37)38)39-29(33)24-23-10-22-25(24)30(34)40-26(22)27(23)41-31(35)32-11-16-5-17(12-32)7-18(6-16)13-32/h8-9,14-18,22-27H,5-7,10-13H2,1-4H3,(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-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonic acid?
4-[2-(adamantane-1-carbonyloxy)-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 600.73 g/mol, XLogP of 5.02, 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-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonic acid is sourced from PubChem (CID 118154944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).