propan-2-yl 2,2-dichloro-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutanoate

C12H20Cl2O5 — CID 118024786

IUPACpropan-2-yl 2,2-dichloro-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutanoate
SMILESCC(C)OC(=O)C(Cl)(Cl)C(O)C[C@H]1COC(C)(C)O1
InChIInChI=1S/C12H20Cl2O5/c1-7(2)18-10(16)12(13,14)9(15)5-8-6-17-11(3,4)19-8/h7-9,15H,5-6H2,1-4H3/t8-,9?/m0/s1
InChIKeyZSWXPEUYISNGIQ-IENPIDJESA-N
MW315.19 g/mol
LogP2.01
Rot. Bonds5

About propan-2-yl 2,2-dichloro-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutanoate

propan-2-yl 2,2-dichloro-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutanoate (PubChem CID 118024786) has the molecular formula C12H20Cl2O5 and a molecular weight of 315.19 g/mol. Its IUPAC name is propan-2-yl 2,2-dichloro-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutanoate.

Molecular Properties

Compound Namepropan-2-yl 2,2-dichloro-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutanoate
PubChem CID118024786
Molecular FormulaC12H20Cl2O5
Molecular Weight315.19 g/mol
Exact Mass314.07
IUPAC Namepropan-2-yl 2,2-dichloro-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutanoate
SMILESCC(C)OC(=O)C(Cl)(Cl)C(O)C[C@H]1COC(C)(C)O1
InChIInChI=1S/C12H20Cl2O5/c1-7(2)18-10(16)12(13,14)9(15)5-8-6-17-11(3,4)19-8/h7-9,15H,5-6H2,1-4H3/t8-,9?/m0/s1
InChIKeyZSWXPEUYISNGIQ-IENPIDJESA-N
XLogP2.01
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]propanedioate
CID 75090382
propan-2-yl N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfamoyl]carbamate
CID 107389934
(3R,4S,5R)-4-butan-2-yloxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-methylhexan-2-one
CID 135012655
(3S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpentan-2-one
CID 53392738
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pentan-2-ol
CID 57409905
1,3-bis(2,2-dimethyl-1,3-dioxolan-4-yl)propane-1,2-diol
CID 20700280
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid
CID 46933569
(2R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoropentan-3-one
CID 135010323
(4R)-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyltellanylmethyl]-2,2-dimethyl-1,3-dioxolane
CID 132519104
2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
CID 14141015
dipropan-2-yl 2,2-dichloro-3-hydroxybutanedioate
CID 139631018
2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl 2-carbonochloridoyl-2-ethylbutanoate
CID 91691602

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,2-dichloro-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutanoate?
The IUPAC name of propan-2-yl 2,2-dichloro-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutanoate (CID 118024786) is propan-2-yl 2,2-dichloro-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutanoate.
What is the SMILES notation for propan-2-yl 2,2-dichloro-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutanoate?
The canonical SMILES for propan-2-yl 2,2-dichloro-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutanoate is CC(C)OC(=O)C(Cl)(Cl)C(O)C[C@H]1COC(C)(C)O1.
What is the InChIKey of propan-2-yl 2,2-dichloro-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutanoate?
The InChIKey is ZSWXPEUYISNGIQ-IENPIDJESA-N. The full InChI is InChI=1S/C12H20Cl2O5/c1-7(2)18-10(16)12(13,14)9(15)5-8-6-17-11(3,4)19-8/h7-9,15H,5-6H2,1-4H3/t8-,9?/m0/s1.
What are the key properties of propan-2-yl 2,2-dichloro-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutanoate?
propan-2-yl 2,2-dichloro-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutanoate has a molecular weight of 315.19 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,2-dichloro-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutanoate is sourced from PubChem (CID 118024786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).