benzyl (4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate

C14H18O4 — CID 67255511

IUPACbenzyl (4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate
SMILESCC1(C)OC[C@@](C)(C(=O)OCc2ccccc2)O1
InChIInChI=1S/C14H18O4/c1-13(2)17-10-14(3,18-13)12(15)16-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/t14-/m0/s1
InChIKeySLMXLEBWXQGHDA-AWEZNQCLSA-N
MW250.29 g/mol
LogP2.27
Rot. Bonds3

About benzyl (4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate

benzyl (4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 67255511) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is benzyl (4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate
PubChem CID67255511
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namebenzyl (4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate
SMILESCC1(C)OC[C@@](C)(C(=O)OCc2ccccc2)O1
InChIInChI=1S/C14H18O4/c1-13(2)17-10-14(3,18-13)12(15)16-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/t14-/m0/s1
InChIKeySLMXLEBWXQGHDA-AWEZNQCLSA-N
XLogP2.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (4S)-4-methyl-2-oxo-1,3-dioxolane-4-carboxylate
CID 67253255
benzyl 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
CID 90192308
benzyl (2S)-2-(hydroxymethyl)oxirane-2-carboxylate
CID 130249482
benzyl 2-(methoxymethyl)oxirane-2-carboxylate
CID 134309660
benzyl 2-ethenyl-5-ethyl-5-methyl-1,4-dioxane-2-carboxylate
CID 134235170
5-ethyl-2,2-dimethyl-1,3-dioxane-5-carboxylic acid;(2-oxo-2-phenylmethoxyethyl) 5-ethyl-2,2-dimethyl-1,3-dioxane-5-carboxylate
CID 157224737
benzyl 1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylate
CID 171991539
2-[(2S,4R,5R)-2,4,5-trimethyl-5-phenylmethoxycarbonyloxolan-2-yl]acetic acid
CID 11120330
benzyl acetate
CID 8785
benzyl 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
CID 19783758
2-amino-1-[(2S)-2-methyloxiran-2-yl]-3-phenylpropan-1-one
CID 144572349
2-amino-1-(2-methyloxiran-2-yl)-3-phenylpropan-1-one
CID 59360950

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of benzyl (4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate (CID 67255511) is benzyl (4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for benzyl (4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for benzyl (4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate is CC1(C)OC[C@@](C)(C(=O)OCc2ccccc2)O1.
What is the InChIKey of benzyl (4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is SLMXLEBWXQGHDA-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H18O4/c1-13(2)17-10-14(3,18-13)12(15)16-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/t14-/m0/s1.
What are the key properties of benzyl (4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate?
benzyl (4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 250.29 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 67255511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).