(4R,5S)-5-benzyl-2,2-diethyl-4-methyl-1,3-dioxolane-4-carboxylic acid

C16H22O4 — CID 118140939

IUPAC(4R,5S)-5-benzyl-2,2-diethyl-4-methyl-1,3-dioxolane-4-carboxylic acid
SMILESCCC1(CC)O[C@@H](Cc2ccccc2)[C@](C)(C(=O)O)O1
InChIInChI=1S/C16H22O4/c1-4-16(5-2)19-13(15(3,20-16)14(17)18)11-12-9-7-6-8-10-12/h6-10,13H,4-5,11H2,1-3H3,(H,17,18)/t13-,15+/m0/s1
InChIKeyQOPYUTKBKBIBMU-DZGCQCFKSA-N
MW278.35 g/mol
LogP3.00
Rot. Bonds5

About (4R,5S)-5-benzyl-2,2-diethyl-4-methyl-1,3-dioxolane-4-carboxylic acid

(4R,5S)-5-benzyl-2,2-diethyl-4-methyl-1,3-dioxolane-4-carboxylic acid (PubChem CID 118140939) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (4R,5S)-5-benzyl-2,2-diethyl-4-methyl-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name(4R,5S)-5-benzyl-2,2-diethyl-4-methyl-1,3-dioxolane-4-carboxylic acid
PubChem CID118140939
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(4R,5S)-5-benzyl-2,2-diethyl-4-methyl-1,3-dioxolane-4-carboxylic acid
SMILESCCC1(CC)O[C@@H](Cc2ccccc2)[C@](C)(C(=O)O)O1
InChIInChI=1S/C16H22O4/c1-4-16(5-2)19-13(15(3,20-16)14(17)18)11-12-9-7-6-8-10-12/h6-10,13H,4-5,11H2,1-3H3,(H,17,18)/t13-,15+/m0/s1
InChIKeyQOPYUTKBKBIBMU-DZGCQCFKSA-N
XLogP3.00
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-benzyl-2,2-diethyl-4-methyl-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of (4R,5S)-5-benzyl-2,2-diethyl-4-methyl-1,3-dioxolane-4-carboxylic acid (CID 118140939) is (4R,5S)-5-benzyl-2,2-diethyl-4-methyl-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for (4R,5S)-5-benzyl-2,2-diethyl-4-methyl-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for (4R,5S)-5-benzyl-2,2-diethyl-4-methyl-1,3-dioxolane-4-carboxylic acid is CCC1(CC)O[C@@H](Cc2ccccc2)[C@](C)(C(=O)O)O1.
What is the InChIKey of (4R,5S)-5-benzyl-2,2-diethyl-4-methyl-1,3-dioxolane-4-carboxylic acid?
The InChIKey is QOPYUTKBKBIBMU-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H22O4/c1-4-16(5-2)19-13(15(3,20-16)14(17)18)11-12-9-7-6-8-10-12/h6-10,13H,4-5,11H2,1-3H3,(H,17,18)/t13-,15+/m0/s1.
What are the key properties of (4R,5S)-5-benzyl-2,2-diethyl-4-methyl-1,3-dioxolane-4-carboxylic acid?
(4R,5S)-5-benzyl-2,2-diethyl-4-methyl-1,3-dioxolane-4-carboxylic acid has a molecular weight of 278.35 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-benzyl-2,2-diethyl-4-methyl-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 118140939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).