(4S,5S)-4-(2-chlorophenyl)-2,2,5-trimethyl-1,3-dioxolane

C12H15ClO2 — CID 118141605

IUPAC(4S,5S)-4-(2-chlorophenyl)-2,2,5-trimethyl-1,3-dioxolane
SMILESC[C@@H]1OC(C)(C)O[C@H]1c1ccccc1Cl
InChIInChI=1S/C12H15ClO2/c1-8-11(15-12(2,3)14-8)9-6-4-5-7-10(9)13/h4-8,11H,1-3H3/t8-,11+/m0/s1
InChIKeyISUKHQTTWKHKPZ-GZMMTYOYSA-N
MW226.70 g/mol
LogP3.55
Rot. Bonds1

About (4S,5S)-4-(2-chlorophenyl)-2,2,5-trimethyl-1,3-dioxolane

(4S,5S)-4-(2-chlorophenyl)-2,2,5-trimethyl-1,3-dioxolane (PubChem CID 118141605) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is (4S,5S)-4-(2-chlorophenyl)-2,2,5-trimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5S)-4-(2-chlorophenyl)-2,2,5-trimethyl-1,3-dioxolane
PubChem CID118141605
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name(4S,5S)-4-(2-chlorophenyl)-2,2,5-trimethyl-1,3-dioxolane
SMILESC[C@@H]1OC(C)(C)O[C@H]1c1ccccc1Cl
InChIInChI=1S/C12H15ClO2/c1-8-11(15-12(2,3)14-8)9-6-4-5-7-10(9)13/h4-8,11H,1-3H3/t8-,11+/m0/s1
InChIKeyISUKHQTTWKHKPZ-GZMMTYOYSA-N
XLogP3.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,6-dichlorophenyl)-2,2,5-trimethyl-1,3-dioxolane
CID 144861861
(4R,5S)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 122638275
methyl (4R)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 175424082
[(4S,5S)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate
CID 91810302
(4S,5S)-4-(2-chlorophenyl)-2,2-dimethyl-5-(sulfinamoyloxymethyl)-1,3-dioxolane
CID 129085548
(4R,5R)-4-(2-chlorophenyl)-5-methyl-2-phenyl-1,3-dioxolane
CID 118140933
3-(2-chlorophenyl)-2-(4-fluorophenyl)-2-methyloxirane
CID 22364625
11,11-dimethyl-10,12-dioxatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene
CID 58427899
[5-(2,4-dichlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 123972056
4-(4-methoxyphenyl)-2,2,5-trimethyl-1,3-dioxolane
CID 56986398
(2S)-2-(2-chlorophenyl)oxirane
CID 12561900
4-acetyl-5-(2-chlorophenyl)oxolane-2,3-dione
CID 3397352

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(2-chlorophenyl)-2,2,5-trimethyl-1,3-dioxolane?
The IUPAC name of (4S,5S)-4-(2-chlorophenyl)-2,2,5-trimethyl-1,3-dioxolane (CID 118141605) is (4S,5S)-4-(2-chlorophenyl)-2,2,5-trimethyl-1,3-dioxolane.
What is the SMILES notation for (4S,5S)-4-(2-chlorophenyl)-2,2,5-trimethyl-1,3-dioxolane?
The canonical SMILES for (4S,5S)-4-(2-chlorophenyl)-2,2,5-trimethyl-1,3-dioxolane is C[C@@H]1OC(C)(C)O[C@H]1c1ccccc1Cl.
What is the InChIKey of (4S,5S)-4-(2-chlorophenyl)-2,2,5-trimethyl-1,3-dioxolane?
The InChIKey is ISUKHQTTWKHKPZ-GZMMTYOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-8-11(15-12(2,3)14-8)9-6-4-5-7-10(9)13/h4-8,11H,1-3H3/t8-,11+/m0/s1.
What are the key properties of (4S,5S)-4-(2-chlorophenyl)-2,2,5-trimethyl-1,3-dioxolane?
(4S,5S)-4-(2-chlorophenyl)-2,2,5-trimethyl-1,3-dioxolane has a molecular weight of 226.70 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(2-chlorophenyl)-2,2,5-trimethyl-1,3-dioxolane is sourced from PubChem (CID 118141605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).