1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pentane-1,3-dione

C13H20O6 — CID 70182816

IUPAC1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pentane-1,3-dione
SMILESCCC(=O)CC(=O)[C@@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C13H20O6/c1-5-7(14)6-8(15)9-10-11(12(16-4)17-9)19-13(2,3)18-10/h9-12H,5-6H2,1-4H3/t9-,10-,11+,12+/m0/s1
InChIKeyUFEWDURJERDQAV-NNYUYHANSA-N
MW272.30 g/mol
LogP0.82
Rot. Bonds5

About 1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pentane-1,3-dione

1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pentane-1,3-dione (PubChem CID 70182816) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pentane-1,3-dione.

Molecular Properties

Compound Name1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pentane-1,3-dione
PubChem CID70182816
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pentane-1,3-dione
SMILESCCC(=O)CC(=O)[C@@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C13H20O6/c1-5-7(14)6-8(15)9-10-11(12(16-4)17-9)19-13(2,3)18-10/h9-12H,5-6H2,1-4H3/t9-,10-,11+,12+/m0/s1
InChIKeyUFEWDURJERDQAV-NNYUYHANSA-N
XLogP0.82
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pentane-1,3-dione?
The IUPAC name of 1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pentane-1,3-dione (CID 70182816) is 1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pentane-1,3-dione.
What is the SMILES notation for 1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pentane-1,3-dione?
The canonical SMILES for 1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pentane-1,3-dione is CCC(=O)CC(=O)[C@@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of 1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pentane-1,3-dione?
The InChIKey is UFEWDURJERDQAV-NNYUYHANSA-N. The full InChI is InChI=1S/C13H20O6/c1-5-7(14)6-8(15)9-10-11(12(16-4)17-9)19-13(2,3)18-10/h9-12H,5-6H2,1-4H3/t9-,10-,11+,12+/m0/s1.
What are the key properties of 1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pentane-1,3-dione?
1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pentane-1,3-dione has a molecular weight of 272.30 g/mol, XLogP of 0.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pentane-1,3-dione is sourced from PubChem (CID 70182816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).