[2,6-di(propan-2-yl)-4-sulfanylphenyl] 8-(adamantane-1-carbonyloxy)-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octane-4-carboxylate

C32H42O6S — CID 167133768

About [2,6-di(propan-2-yl)-4-sulfanylphenyl] 8-(adamantane-1-carbonyloxy)-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octane-4-carboxylate

[2,6-di(propan-2-yl)-4-sulfanylphenyl] 8-(adamantane-1-carbonyloxy)-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octane-4-carboxylate (PubChem CID 167133768) has the molecular formula C32H42O6S and a molecular weight of 554.75 g/mol. Its IUPAC name is [2,6-di(propan-2-yl)-4-sulfanylphenyl] 8-(adamantane-1-carbonyloxy)-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octane-4-carboxylate.

Molecular Properties

• Compound Name: [2,6-di(propan-2-yl)-4-sulfanylphenyl] 8-(adamantane-1-carbonyloxy)-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octane-4-carboxylate
• PubChem CID: 167133768
• Molecular Formula: C32H42O6S
• Molecular Weight: 554.75 g/mol
• Exact Mass: 554.27
• IUPAC Name: [2,6-di(propan-2-yl)-4-sulfanylphenyl] 8-(adamantane-1-carbonyloxy)-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octane-4-carboxylate
• SMILES: CC(C)c1cc(S)cc(C(C)C)c1OC(=O)C1C(=O)OC2C(C)CC1C2OC(=O)C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C32H42O6S/c1-15(2)22-10-21(39)11-23(16(3)4)27(22)37-30(34)25-24-6-17(5)26(36-29(25)33)28(24)38-31(35)32-12-18-7-19(13-32)9-20(8-18)14-32/h10-11,15-20,24-26,28,39H,6-9,12-14H2,1-5H3
• InChIKey: RVWILLUKSWSDKA-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 78.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.75
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,6-di(propan-2-yl)-4-sulfanylphenyl] 8-(adamantane-1-carbonyloxy)-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octane-4-carboxylate?

The IUPAC name of [2,6-di(propan-2-yl)-4-sulfanylphenyl] 8-(adamantane-1-carbonyloxy)-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octane-4-carboxylate (CID 167133768) is [2,6-di(propan-2-yl)-4-sulfanylphenyl] 8-(adamantane-1-carbonyloxy)-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octane-4-carboxylate.

What is the SMILES notation for [2,6-di(propan-2-yl)-4-sulfanylphenyl] 8-(adamantane-1-carbonyloxy)-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octane-4-carboxylate?

The canonical SMILES for [2,6-di(propan-2-yl)-4-sulfanylphenyl] 8-(adamantane-1-carbonyloxy)-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octane-4-carboxylate is CC(C)c1cc(S)cc(C(C)C)c1OC(=O)C1C(=O)OC2C(C)CC1C2OC(=O)C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of [2,6-di(propan-2-yl)-4-sulfanylphenyl] 8-(adamantane-1-carbonyloxy)-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octane-4-carboxylate?

The InChIKey is RVWILLUKSWSDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42O6S/c1-15(2)22-10-21(39)11-23(16(3)4)27(22)37-30(34)25-24-6-17(5)26(36-29(25)33)28(24)38-31(35)32-12-18-7-19(13-32)9-20(8-18)14-32/h10-11,15-20,24-26,28,39H,6-9,12-14H2,1-5H3.

What are the key properties of [2,6-di(propan-2-yl)-4-sulfanylphenyl] 8-(adamantane-1-carbonyloxy)-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octane-4-carboxylate?

[2,6-di(propan-2-yl)-4-sulfanylphenyl] 8-(adamantane-1-carbonyloxy)-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octane-4-carboxylate has a molecular weight of 554.75 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-di(propan-2-yl)-4-sulfanylphenyl] 8-(adamantane-1-carbonyloxy)-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octane-4-carboxylate is sourced from PubChem (CID 167133768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).