1-(4-tert-butylphenyl)ethyl 2-(octylsulfonyloxymethyl)-3-oxobicyclo[2.2.1]heptane-2-carboxylate

C29H44O6S — CID 58363854

IUPAC1-(4-tert-butylphenyl)ethyl 2-(octylsulfonyloxymethyl)-3-oxobicyclo[2.2.1]heptane-2-carboxylate
SMILESCCCCCCCCS(=O)(=O)OCC1(C(=O)OC(C)c2ccc(C(C)(C)C)cc2)C(=O)C2CCC1C2
InChIInChI=1S/C29H44O6S/c1-6-7-8-9-10-11-18-36(32,33)34-20-29(25-17-14-23(19-25)26(29)30)27(31)35-21(2)22-12-15-24(16-13-22)28(3,4)5/h12-13,15-16,21,23,25H,6-11,14,17-20H2,1-5H3
InChIKeyCRPZENVRAZEFQP-UHFFFAOYSA-N
MW520.73 g/mol
LogP6.28
Rot. Bonds13

About 1-(4-tert-butylphenyl)ethyl 2-(octylsulfonyloxymethyl)-3-oxobicyclo[2.2.1]heptane-2-carboxylate

1-(4-tert-butylphenyl)ethyl 2-(octylsulfonyloxymethyl)-3-oxobicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58363854) has the molecular formula C29H44O6S and a molecular weight of 520.73 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)ethyl 2-(octylsulfonyloxymethyl)-3-oxobicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)ethyl 2-(octylsulfonyloxymethyl)-3-oxobicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58363854
Molecular FormulaC29H44O6S
Molecular Weight520.73 g/mol
Exact Mass520.29
IUPAC Name1-(4-tert-butylphenyl)ethyl 2-(octylsulfonyloxymethyl)-3-oxobicyclo[2.2.1]heptane-2-carboxylate
SMILESCCCCCCCCS(=O)(=O)OCC1(C(=O)OC(C)c2ccc(C(C)(C)C)cc2)C(=O)C2CCC1C2
InChIInChI=1S/C29H44O6S/c1-6-7-8-9-10-11-18-36(32,33)34-20-29(25-17-14-23(19-25)26(29)30)27(31)35-21(2)22-12-15-24(16-13-22)28(3,4)5/h12-13,15-16,21,23,25H,6-11,14,17-20H2,1-5H3
InChIKeyCRPZENVRAZEFQP-UHFFFAOYSA-N
XLogP6.28
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.73
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)ethyl 2-(octylsulfonyloxymethyl)-3-oxobicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 1-(4-tert-butylphenyl)ethyl 2-(octylsulfonyloxymethyl)-3-oxobicyclo[2.2.1]heptane-2-carboxylate (CID 58363854) is 1-(4-tert-butylphenyl)ethyl 2-(octylsulfonyloxymethyl)-3-oxobicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 1-(4-tert-butylphenyl)ethyl 2-(octylsulfonyloxymethyl)-3-oxobicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 1-(4-tert-butylphenyl)ethyl 2-(octylsulfonyloxymethyl)-3-oxobicyclo[2.2.1]heptane-2-carboxylate is CCCCCCCCS(=O)(=O)OCC1(C(=O)OC(C)c2ccc(C(C)(C)C)cc2)C(=O)C2CCC1C2.
What is the InChIKey of 1-(4-tert-butylphenyl)ethyl 2-(octylsulfonyloxymethyl)-3-oxobicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is CRPZENVRAZEFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O6S/c1-6-7-8-9-10-11-18-36(32,33)34-20-29(25-17-14-23(19-25)26(29)30)27(31)35-21(2)22-12-15-24(16-13-22)28(3,4)5/h12-13,15-16,21,23,25H,6-11,14,17-20H2,1-5H3.
What are the key properties of 1-(4-tert-butylphenyl)ethyl 2-(octylsulfonyloxymethyl)-3-oxobicyclo[2.2.1]heptane-2-carboxylate?
1-(4-tert-butylphenyl)ethyl 2-(octylsulfonyloxymethyl)-3-oxobicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 520.73 g/mol, XLogP of 6.28, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)ethyl 2-(octylsulfonyloxymethyl)-3-oxobicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58363854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).