[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-oxo-2H-furan-3-yl)methyl] hexanoate

C16H24O6 — CID 10686545

IUPAC[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-oxo-2H-furan-3-yl)methyl] hexanoate
SMILESCCCCCC(=O)O[C@H](C1=CC(=O)OC1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H24O6/c1-4-5-6-7-13(17)21-15(11-8-14(18)19-9-11)12-10-20-16(2,3)22-12/h8,12,15H,4-7,9-10H2,1-3H3/t12-,15-/m1/s1
InChIKeyMDYADJGCWVHQNE-IUODEOHRSA-N
MW312.36 g/mol
LogP2.11
Rot. Bonds7

About [(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-oxo-2H-furan-3-yl)methyl] hexanoate

[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-oxo-2H-furan-3-yl)methyl] hexanoate (PubChem CID 10686545) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is [(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-oxo-2H-furan-3-yl)methyl] hexanoate.

Molecular Properties

Compound Name[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-oxo-2H-furan-3-yl)methyl] hexanoate
PubChem CID10686545
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-oxo-2H-furan-3-yl)methyl] hexanoate
SMILESCCCCCC(=O)O[C@H](C1=CC(=O)OC1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H24O6/c1-4-5-6-7-13(17)21-15(11-8-14(18)19-9-11)12-10-20-16(2,3)22-12/h8,12,15H,4-7,9-10H2,1-3H3/t12-,15-/m1/s1
InChIKeyMDYADJGCWVHQNE-IUODEOHRSA-N
XLogP2.11
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-oxo-2H-furan-3-yl)methyl] hexanoate?
The IUPAC name of [(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-oxo-2H-furan-3-yl)methyl] hexanoate (CID 10686545) is [(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-oxo-2H-furan-3-yl)methyl] hexanoate.
What is the SMILES notation for [(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-oxo-2H-furan-3-yl)methyl] hexanoate?
The canonical SMILES for [(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-oxo-2H-furan-3-yl)methyl] hexanoate is CCCCCC(=O)O[C@H](C1=CC(=O)OC1)[C@H]1COC(C)(C)O1.
What is the InChIKey of [(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-oxo-2H-furan-3-yl)methyl] hexanoate?
The InChIKey is MDYADJGCWVHQNE-IUODEOHRSA-N. The full InChI is InChI=1S/C16H24O6/c1-4-5-6-7-13(17)21-15(11-8-14(18)19-9-11)12-10-20-16(2,3)22-12/h8,12,15H,4-7,9-10H2,1-3H3/t12-,15-/m1/s1.
What are the key properties of [(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-oxo-2H-furan-3-yl)methyl] hexanoate?
[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-oxo-2H-furan-3-yl)methyl] hexanoate has a molecular weight of 312.36 g/mol, XLogP of 2.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-oxo-2H-furan-3-yl)methyl] hexanoate is sourced from PubChem (CID 10686545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).