[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate

C13H16O4 — CID 71662878

IUPAC[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate
SMILESCC1(C)OC[C@@H](C[18O]C(=[18O])c2ccccc2)O1
InChIInChI=1S/C13H16O4/c1-13(2)16-9-11(17-13)8-15-12(14)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3/t11-/m1/s1/i14+2,15+2
InChIKeyYOMCVAULZUXXDS-VGKSBKMBSA-N
MW240.27 g/mol
LogP1.99
Rot. Bonds3

About [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate

[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate (PubChem CID 71662878) has the molecular formula C13H16O4 and a molecular weight of 240.27 g/mol. Its IUPAC name is [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate.

Molecular Properties

Compound Name[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate
PubChem CID71662878
Molecular FormulaC13H16O4
Molecular Weight240.27 g/mol
Exact Mass240.11
IUPAC Name[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate
SMILESCC1(C)OC[C@@H](C[18O]C(=[18O])c2ccccc2)O1
InChIInChI=1S/C13H16O4/c1-13(2)16-9-11(17-13)8-15-12(14)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3/t11-/m1/s1/i14+2,15+2
InChIKeyYOMCVAULZUXXDS-VGKSBKMBSA-N
XLogP1.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-4-benzyl-2,2-dimethyl-1,3-dioxolane
CID 14271784
2,2-dimethyl-4-[2-(4-phenylphenyl)ethyl]-1,3-dioxolane
CID 177308908
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylcarbamoyl]benzamide
CID 3669993
1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-phenylpiperazine
CID 92974402
2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl-triphenylphosphanium bromide
CID 11059758
(2R)-N,N-dibenzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropan-1-amine
CID 155444946
bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] benzene-1,2-dicarboxylate
CID 165344136
N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-oxidomethanamine
CID 100917658
(4S)-2,2-dimethyl-4-[(4-phenoxyphenoxy)methyl]-1,3-dioxolane
CID 57225291
N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hydroxylamine
CID 23541087
4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-1,3-dioxolane
CID 58862633
(4S)-2,2-dimethyl-4-[(2-methylphenoxy)methyl]-1,3-dioxolane
CID 71365815

Frequently Asked Questions

What is the IUPAC name of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate?
The IUPAC name of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate (CID 71662878) is [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate.
What is the SMILES notation for [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate?
The canonical SMILES for [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate is CC1(C)OC[C@@H](C[18O]C(=[18O])c2ccccc2)O1.
What is the InChIKey of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate?
The InChIKey is YOMCVAULZUXXDS-VGKSBKMBSA-N. The full InChI is InChI=1S/C13H16O4/c1-13(2)16-9-11(17-13)8-15-12(14)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3/t11-/m1/s1/i14+2,15+2.
What are the key properties of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate?
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate has a molecular weight of 240.27 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate is sourced from PubChem (CID 71662878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).