[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-acetyl-2-methyl-5-oxohexanoate

C17H24O8 — CID 101124441

IUPAC[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-acetyl-2-methyl-5-oxohexanoate
SMILESCC(=O)CC[C@@](C)(C(C)=O)C(=O)OC[C@H]1OC(=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C17H24O8/c1-9(18)6-7-17(5,10(2)19)15(21)22-8-11-12-13(14(20)23-11)25-16(3,4)24-12/h11-13H,6-8H2,1-5H3/t11-,12-,13-,17+/m1/s1
InChIKeyMIZIOCNFQFYDJU-ZFRZLUBXSA-N
MW356.37 g/mol
LogP0.94
Rot. Bonds7

About [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-acetyl-2-methyl-5-oxohexanoate

[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-acetyl-2-methyl-5-oxohexanoate (PubChem CID 101124441) has the molecular formula C17H24O8 and a molecular weight of 356.37 g/mol. Its IUPAC name is [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-acetyl-2-methyl-5-oxohexanoate.

Molecular Properties

Compound Name[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-acetyl-2-methyl-5-oxohexanoate
PubChem CID101124441
Molecular FormulaC17H24O8
Molecular Weight356.37 g/mol
Exact Mass356.15
IUPAC Name[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-acetyl-2-methyl-5-oxohexanoate
SMILESCC(=O)CC[C@@](C)(C(C)=O)C(=O)OC[C@H]1OC(=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C17H24O8/c1-9(18)6-7-17(5,10(2)19)15(21)22-8-11-12-13(14(20)23-11)25-16(3,4)24-12/h11-13H,6-8H2,1-5H3/t11-,12-,13-,17+/m1/s1
InChIKeyMIZIOCNFQFYDJU-ZFRZLUBXSA-N
XLogP0.94
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-acetyl-2-methyl-5-oxohexanoate with MolForge

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Related Compounds

1-O-[[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl] 5-O-ethyl (2R)-2-acetyl-2-methylpentanedioate
CID 10981922
[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 10609479
[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-methyl-3-oxobutanoate
CID 101124437
[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-acetyl-2-(naphthalen-2-ylmethyl)hexanoate
CID 101000200
(3aS,6R)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 130425860
(6S)-6-ethyl-7-methoxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one
CID 59901822
(3aR,6aS)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 102136876
[(3aR,6S,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxo-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl] acetate
CID 101358834
[(3aR,4Z,6R,6aR)-4-(1-fluoroethylidene)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-dimethylsilane
CID 71614460
(3aR,6S,7S,7aR)-7-methoxy-2,2-dimethyl-6-prop-2-enyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one
CID 153365008
(6aR)-6-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 58369294
tert-butyl-[[(6R)-2,2-dimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy]-dimethylsilane
CID 135045767

Frequently Asked Questions

What is the IUPAC name of [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-acetyl-2-methyl-5-oxohexanoate?
The IUPAC name of [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-acetyl-2-methyl-5-oxohexanoate (CID 101124441) is [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-acetyl-2-methyl-5-oxohexanoate.
What is the SMILES notation for [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-acetyl-2-methyl-5-oxohexanoate?
The canonical SMILES for [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-acetyl-2-methyl-5-oxohexanoate is CC(=O)CC[C@@](C)(C(C)=O)C(=O)OC[C@H]1OC(=O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-acetyl-2-methyl-5-oxohexanoate?
The InChIKey is MIZIOCNFQFYDJU-ZFRZLUBXSA-N. The full InChI is InChI=1S/C17H24O8/c1-9(18)6-7-17(5,10(2)19)15(21)22-8-11-12-13(14(20)23-11)25-16(3,4)24-12/h11-13H,6-8H2,1-5H3/t11-,12-,13-,17+/m1/s1.
What are the key properties of [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-acetyl-2-methyl-5-oxohexanoate?
[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-acetyl-2-methyl-5-oxohexanoate has a molecular weight of 356.37 g/mol, XLogP of 0.94, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-acetyl-2-methyl-5-oxohexanoate is sourced from PubChem (CID 101124441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).