(4R)-4-ethyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one

C₁₃H₂₀O₃ — CID 102396312

About (4R)-4-ethyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one

(4R)-4-ethyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one (PubChem CID 102396312) has the molecular formula C₁₃H₂₀O₃ and a molecular weight of 224.30 g/mol. Its IUPAC name is (4R)-4-ethyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one.

Molecular Properties

• Compound Name: (4R)-4-ethyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one
• PubChem CID: 102396312
• Molecular Formula: C₁₃H₂₀O₃
• Molecular Weight: 224.30 g/mol
• Exact Mass: 224.14
• IUPAC Name: (4R)-4-ethyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one
• SMILES: CC[C@@H]1CC(O)OC2=C1C(=O)CC(C)(C)C2
• InChI: InChI=1S/C13H20O3/c1-4-8-5-11(15)16-10-7-13(2,3)6-9(14)12(8)10/h8,11,15H,4-7H2,1-3H3/t8-,11?/m1/s1
• InChIKey: XKQPUUYTKKSRJF-RZZZFEHKSA-N
• XLogP: 2.39
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	224.30
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (4R)-4-ethyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one?

The IUPAC name of (4R)-4-ethyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one (CID 102396312) is (4R)-4-ethyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one.

What is the SMILES notation for (4R)-4-ethyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one?

The canonical SMILES for (4R)-4-ethyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one is CC[C@@H]1CC(O)OC2=C1C(=O)CC(C)(C)C2.

What is the InChIKey of (4R)-4-ethyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one?

The InChIKey is XKQPUUYTKKSRJF-RZZZFEHKSA-N. The full InChI is InChI=1S/C13H20O3/c1-4-8-5-11(15)16-10-7-13(2,3)6-9(14)12(8)10/h8,11,15H,4-7H2,1-3H3/t8-,11?/m1/s1.

What are the key properties of (4R)-4-ethyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one?

(4R)-4-ethyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one has a molecular weight of 224.30 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-ethyl-2-hydroxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one is sourced from PubChem (CID 102396312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 102396312 — identifiers, structure, computed properties (public domain)

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