(1R,2R,5R)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one

C17H22O3S — CID 6541848

About (1R,2R,5R)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one

(1R,2R,5R)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one (PubChem CID 6541848) has the molecular formula C17H22O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is (1R,2R,5R)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one.

Molecular Properties

• Compound Name: (1R,2R,5R)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
• PubChem CID: 6541848
• Molecular Formula: C17H22O3S
• Molecular Weight: 306.43 g/mol
• Exact Mass: 306.13
• IUPAC Name: (1R,2R,5R)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
• SMILES: Cc1ccc(C(C)(C)C)cc1S[C@@H]1CC(=O)[C@@H]2OC[C@H]1O2
• InChI: InChI=1S/C17H22O3S/c1-10-5-6-11(17(2,3)4)7-14(10)21-15-8-12(18)16-19-9-13(15)20-16/h5-7,13,15-16H,8-9H2,1-4H3/t13-,15-,16-/m1/s1
• InChIKey: MKGHGRHUWHPWPR-FVQBIDKESA-N
• XLogP: 3.47
• TPSA: 35.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	306.43
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one?

The IUPAC name of (1R,2R,5R)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one (CID 6541848) is (1R,2R,5R)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one.

What is the SMILES notation for (1R,2R,5R)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one?

The canonical SMILES for (1R,2R,5R)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one is Cc1ccc(C(C)(C)C)cc1S[C@@H]1CC(=O)[C@@H]2OC[C@H]1O2.

What is the InChIKey of (1R,2R,5R)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one?

The InChIKey is MKGHGRHUWHPWPR-FVQBIDKESA-N. The full InChI is InChI=1S/C17H22O3S/c1-10-5-6-11(17(2,3)4)7-14(10)21-15-8-12(18)16-19-9-13(15)20-16/h5-7,13,15-16H,8-9H2,1-4H3/t13-,15-,16-/m1/s1.

What are the key properties of (1R,2R,5R)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one?

(1R,2R,5R)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one has a molecular weight of 306.43 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,5R)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one is sourced from PubChem (CID 6541848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).