(3S)-3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-dimethylpentanoic acid

C14H24O5 — CID 138675121

About (3S)-3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-dimethylpentanoic acid

(3S)-3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-dimethylpentanoic acid (PubChem CID 138675121) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is (3S)-3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-dimethylpentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-dimethylpentanoic acid
• PubChem CID: 138675121
• Molecular Formula: C14H24O5
• Molecular Weight: 272.34 g/mol
• Exact Mass: 272.16
• IUPAC Name: (3S)-3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-dimethylpentanoic acid
• SMILES: CC[C@H]([C@@H]1C[C@H]2OC(C)(C)O[C@H]2O1)C(C)(C)C(=O)O
• InChI: InChI=1S/C14H24O5/c1-6-8(13(2,3)12(15)16)9-7-10-11(17-9)19-14(4,5)18-10/h8-11H,6-7H2,1-5H3,(H,15,16)/t8-,9+,10-,11-/m1/s1
• InChIKey: MXCDUUARUKMEDO-LMLFDSFASA-N
• XLogP: 2.39
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	272.34
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-dimethylpentanoic acid?

The IUPAC name of (3S)-3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-dimethylpentanoic acid (CID 138675121) is (3S)-3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-dimethylpentanoic acid.

What is the SMILES notation for (3S)-3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-dimethylpentanoic acid?

The canonical SMILES for (3S)-3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-dimethylpentanoic acid is CC[C@H]([C@@H]1C[C@H]2OC(C)(C)O[C@H]2O1)C(C)(C)C(=O)O.

What is the InChIKey of (3S)-3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-dimethylpentanoic acid?

The InChIKey is MXCDUUARUKMEDO-LMLFDSFASA-N. The full InChI is InChI=1S/C14H24O5/c1-6-8(13(2,3)12(15)16)9-7-10-11(17-9)19-14(4,5)18-10/h8-11H,6-7H2,1-5H3,(H,15,16)/t8-,9+,10-,11-/m1/s1.

What are the key properties of (3S)-3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-dimethylpentanoic acid?

(3S)-3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-dimethylpentanoic acid has a molecular weight of 272.34 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 138675121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).