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

C15H24O6 — CID 70197690

IUPAC1-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4,4-dimethylpentane-1,3-dione
SMILESCO[C@@H]1O[C@H](C(=O)CC(=O)C(C)(C)C)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C15H24O6/c1-14(2,3)9(17)7-8(16)10-11-12(13(18-6)19-10)21-15(4,5)20-11/h10-13H,7H2,1-6H3/t10-,11-,12-,13-/m1/s1
InChIKeyNZMXINWKVIXERI-FDYHWXHSSA-N
MW300.35 g/mol
LogP1.45
Rot. Bonds4

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

1-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4,4-dimethylpentane-1,3-dione (PubChem CID 70197690) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is 1-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4,4-dimethylpentane-1,3-dione.

Molecular Properties

Compound Name1-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4,4-dimethylpentane-1,3-dione
PubChem CID70197690
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Name1-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4,4-dimethylpentane-1,3-dione
SMILESCO[C@@H]1O[C@H](C(=O)CC(=O)C(C)(C)C)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C15H24O6/c1-14(2,3)9(17)7-8(16)10-11-12(13(18-6)19-10)21-15(4,5)20-11/h10-13H,7H2,1-6H3/t10-,11-,12-,13-/m1/s1
InChIKeyNZMXINWKVIXERI-FDYHWXHSSA-N
XLogP1.45
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.45
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,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4,4-dimethylpentane-1,3-dione?
The IUPAC name of 1-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4,4-dimethylpentane-1,3-dione (CID 70197690) is 1-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4,4-dimethylpentane-1,3-dione.
What is the SMILES notation for 1-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4,4-dimethylpentane-1,3-dione?
The canonical SMILES for 1-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4,4-dimethylpentane-1,3-dione is CO[C@@H]1O[C@H](C(=O)CC(=O)C(C)(C)C)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of 1-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4,4-dimethylpentane-1,3-dione?
The InChIKey is NZMXINWKVIXERI-FDYHWXHSSA-N. The full InChI is InChI=1S/C15H24O6/c1-14(2,3)9(17)7-8(16)10-11-12(13(18-6)19-10)21-15(4,5)20-11/h10-13H,7H2,1-6H3/t10-,11-,12-,13-/m1/s1.
What are the key properties of 1-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4,4-dimethylpentane-1,3-dione?
1-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4,4-dimethylpentane-1,3-dione has a molecular weight of 300.35 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4,4-dimethylpentane-1,3-dione is sourced from PubChem (CID 70197690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).