[8-(4-tert-butylphenyl)-5-oxo-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate

C28H35O4S+ — CID 154598401

IUPAC[8-(4-tert-butylphenyl)-5-oxo-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate
SMILESCC(C)(C)c1ccc([S+]2C3CC4C(=O)OC(C3OC(=O)C35CC6CC(CC(C6)C3)C5)C42)cc1
InChIInChI=1S/C28H35O4S/c1-27(2,3)18-4-6-19(7-5-18)33-21-11-20-24(33)23(31-25(20)29)22(21)32-26(30)28-12-15-8-16(13-28)10-17(9-15)14-28/h4-7,15-17,20-24H,8-14H2,1-3H3/q+1
InChIKeyFMWKADZCUGCONB-UHFFFAOYSA-N
MW467.65 g/mol
LogP4.79
Rot. Bonds3

About [8-(4-tert-butylphenyl)-5-oxo-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate

[8-(4-tert-butylphenyl)-5-oxo-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate (PubChem CID 154598401) has the molecular formula C28H35O4S+ and a molecular weight of 467.65 g/mol. Its IUPAC name is [8-(4-tert-butylphenyl)-5-oxo-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[8-(4-tert-butylphenyl)-5-oxo-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate
PubChem CID154598401
Molecular FormulaC28H35O4S+
Molecular Weight467.65 g/mol
Exact Mass467.23
IUPAC Name[8-(4-tert-butylphenyl)-5-oxo-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate
SMILESCC(C)(C)c1ccc([S+]2C3CC4C(=O)OC(C3OC(=O)C35CC6CC(CC(C6)C3)C5)C42)cc1
InChIInChI=1S/C28H35O4S/c1-27(2,3)18-4-6-19(7-5-18)33-21-11-20-24(33)23(31-25(20)29)22(21)32-26(30)28-12-15-8-16(13-28)10-17(9-15)14-28/h4-7,15-17,20-24H,8-14H2,1-3H3/q+1
InChIKeyFMWKADZCUGCONB-UHFFFAOYSA-N
XLogP4.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.65
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [8-(4-tert-butylphenyl)-5-oxo-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate?
The IUPAC name of [8-(4-tert-butylphenyl)-5-oxo-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate (CID 154598401) is [8-(4-tert-butylphenyl)-5-oxo-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate.
What is the SMILES notation for [8-(4-tert-butylphenyl)-5-oxo-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate?
The canonical SMILES for [8-(4-tert-butylphenyl)-5-oxo-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate is CC(C)(C)c1ccc([S+]2C3CC4C(=O)OC(C3OC(=O)C35CC6CC(CC(C6)C3)C5)C42)cc1.
What is the InChIKey of [8-(4-tert-butylphenyl)-5-oxo-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate?
The InChIKey is FMWKADZCUGCONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35O4S/c1-27(2,3)18-4-6-19(7-5-18)33-21-11-20-24(33)23(31-25(20)29)22(21)32-26(30)28-12-15-8-16(13-28)10-17(9-15)14-28/h4-7,15-17,20-24H,8-14H2,1-3H3/q+1.
What are the key properties of [8-(4-tert-butylphenyl)-5-oxo-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate?
[8-(4-tert-butylphenyl)-5-oxo-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate has a molecular weight of 467.65 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(4-tert-butylphenyl)-5-oxo-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate is sourced from PubChem (CID 154598401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).