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

C28H37O3S+ — CID 158732010

IUPAC[8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate
SMILESCC(C)(C)c1ccc([S+]2C3CC4COC(C3OC(=O)C35CC6CC(CC(C6)C3)C5)C42)cc1
InChIInChI=1S/C28H37O3S/c1-27(2,3)20-4-6-21(7-5-20)32-22-11-19-15-30-24(25(19)32)23(22)31-26(29)28-12-16-8-17(13-28)10-18(9-16)14-28/h4-7,16-19,22-25H,8-15H2,1-3H3/q+1
InChIKeyZYYIYVIOBHVPLO-UHFFFAOYSA-N
MW453.67 g/mol
LogP5.26
Rot. Bonds3

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

[8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate (PubChem CID 158732010) has the molecular formula C28H37O3S+ and a molecular weight of 453.67 g/mol. Its IUPAC name is [8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate
PubChem CID158732010
Molecular FormulaC28H37O3S+
Molecular Weight453.67 g/mol
Exact Mass453.25
IUPAC Name[8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate
SMILESCC(C)(C)c1ccc([S+]2C3CC4COC(C3OC(=O)C35CC6CC(CC(C6)C3)C5)C42)cc1
InChIInChI=1S/C28H37O3S/c1-27(2,3)20-4-6-21(7-5-20)32-22-11-19-15-30-24(25(19)32)23(22)31-26(29)28-12-16-8-17(13-28)10-18(9-16)14-28/h4-7,16-19,22-25H,8-15H2,1-3H3/q+1
InChIKeyZYYIYVIOBHVPLO-UHFFFAOYSA-N
XLogP5.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.67
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate?
The IUPAC name of [8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate (CID 158732010) is [8-(4-tert-butylphenyl)-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)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate?
The canonical SMILES for [8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate is CC(C)(C)c1ccc([S+]2C3CC4COC(C3OC(=O)C35CC6CC(CC(C6)C3)C5)C42)cc1.
What is the InChIKey of [8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate?
The InChIKey is ZYYIYVIOBHVPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37O3S/c1-27(2,3)20-4-6-21(7-5-20)32-22-11-19-15-30-24(25(19)32)23(22)31-26(29)28-12-16-8-17(13-28)10-18(9-16)14-28/h4-7,16-19,22-25H,8-15H2,1-3H3/q+1.
What are the key properties of [8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate?
[8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate has a molecular weight of 453.67 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(4-tert-butylphenyl)-4-oxa-8-thioniatricyclo[4.2.1.03,7]nonan-2-yl] adamantane-1-carboxylate is sourced from PubChem (CID 158732010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).