2-[(4R,6S)-4-tert-butyl-6-(chloromethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid

C13H23ClO4 — CID 66969113

IUPAC2-[(4R,6S)-4-tert-butyl-6-(chloromethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
SMILESCC1(C)O[C@H](CCl)C[C@@](CC(=O)O)(C(C)(C)C)O1
InChIInChI=1S/C13H23ClO4/c1-11(2,3)13(7-10(15)16)6-9(8-14)17-12(4,5)18-13/h9H,6-8H2,1-5H3,(H,15,16)/t9-,13+/m0/s1
InChIKeyVMSLXHLLAKIAID-TVQRCGJNSA-N
MW278.78 g/mol
LogP3.03
Rot. Bonds3

About 2-[(4R,6S)-4-tert-butyl-6-(chloromethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid

2-[(4R,6S)-4-tert-butyl-6-(chloromethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid (PubChem CID 66969113) has the molecular formula C13H23ClO4 and a molecular weight of 278.78 g/mol. Its IUPAC name is 2-[(4R,6S)-4-tert-butyl-6-(chloromethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R,6S)-4-tert-butyl-6-(chloromethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
PubChem CID66969113
Molecular FormulaC13H23ClO4
Molecular Weight278.78 g/mol
Exact Mass278.13
IUPAC Name2-[(4R,6S)-4-tert-butyl-6-(chloromethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
SMILESCC1(C)O[C@H](CCl)C[C@@](CC(=O)O)(C(C)(C)C)O1
InChIInChI=1S/C13H23ClO4/c1-11(2,3)13(7-10(15)16)6-9(8-14)17-12(4,5)18-13/h9H,6-8H2,1-5H3,(H,15,16)/t9-,13+/m0/s1
InChIKeyVMSLXHLLAKIAID-TVQRCGJNSA-N
XLogP3.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R,6S)-4-tert-butyl-6-(chloromethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?
The IUPAC name of 2-[(4R,6S)-4-tert-butyl-6-(chloromethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid (CID 66969113) is 2-[(4R,6S)-4-tert-butyl-6-(chloromethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid.
What is the SMILES notation for 2-[(4R,6S)-4-tert-butyl-6-(chloromethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?
The canonical SMILES for 2-[(4R,6S)-4-tert-butyl-6-(chloromethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid is CC1(C)O[C@H](CCl)C[C@@](CC(=O)O)(C(C)(C)C)O1.
What is the InChIKey of 2-[(4R,6S)-4-tert-butyl-6-(chloromethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?
The InChIKey is VMSLXHLLAKIAID-TVQRCGJNSA-N. The full InChI is InChI=1S/C13H23ClO4/c1-11(2,3)13(7-10(15)16)6-9(8-14)17-12(4,5)18-13/h9H,6-8H2,1-5H3,(H,15,16)/t9-,13+/m0/s1.
What are the key properties of 2-[(4R,6S)-4-tert-butyl-6-(chloromethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?
2-[(4R,6S)-4-tert-butyl-6-(chloromethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid has a molecular weight of 278.78 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,6S)-4-tert-butyl-6-(chloromethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid is sourced from PubChem (CID 66969113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).