(2S)-2-[[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2H-furan-5-one

C12H18O4 — CID 134854758

IUPAC(2S)-2-[[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2H-furan-5-one
SMILESCCC1(CC)OC[C@@H](C[C@H]2C=CC(=O)O2)O1
InChIInChI=1S/C12H18O4/c1-3-12(4-2)14-8-10(16-12)7-9-5-6-11(13)15-9/h5-6,9-10H,3-4,7-8H2,1-2H3/t9-,10-/m1/s1
InChIKeyIEKKSIYXOHKSIO-NXEZZACHSA-N
MW226.27 g/mol
LogP1.79
Rot. Bonds4

About (2S)-2-[[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2H-furan-5-one

(2S)-2-[[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2H-furan-5-one (PubChem CID 134854758) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (2S)-2-[[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-[[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2H-furan-5-one
PubChem CID134854758
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(2S)-2-[[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2H-furan-5-one
SMILESCCC1(CC)OC[C@@H](C[C@H]2C=CC(=O)O2)O1
InChIInChI=1S/C12H18O4/c1-3-12(4-2)14-8-10(16-12)7-9-5-6-11(13)15-9/h5-6,9-10H,3-4,7-8H2,1-2H3/t9-,10-/m1/s1
InChIKeyIEKKSIYXOHKSIO-NXEZZACHSA-N
XLogP1.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2H-furan-5-one?
The IUPAC name of (2S)-2-[[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2H-furan-5-one (CID 134854758) is (2S)-2-[[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2H-furan-5-one.
What is the SMILES notation for (2S)-2-[[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2H-furan-5-one?
The canonical SMILES for (2S)-2-[[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2H-furan-5-one is CCC1(CC)OC[C@@H](C[C@H]2C=CC(=O)O2)O1.
What is the InChIKey of (2S)-2-[[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2H-furan-5-one?
The InChIKey is IEKKSIYXOHKSIO-NXEZZACHSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-12(4-2)14-8-10(16-12)7-9-5-6-11(13)15-9/h5-6,9-10H,3-4,7-8H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of (2S)-2-[[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2H-furan-5-one?
(2S)-2-[[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2H-furan-5-one has a molecular weight of 226.27 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2H-furan-5-one is sourced from PubChem (CID 134854758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).