tert-butyl 2-[(4R,6S)-6-(iodomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate

C13H23IO4 — CID 15042006

IUPACtert-butyl 2-[(4R,6S)-6-(iodomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1C[C@@H](CI)OC(C)(C)O1
InChIInChI=1S/C13H23IO4/c1-12(2,3)18-11(15)7-9-6-10(8-14)17-13(4,5)16-9/h9-10H,6-8H2,1-5H3/t9-,10+/m1/s1
InChIKeyCORVBPCRXWGOBJ-ZJUUUORDSA-N
MW370.23 g/mol
LogP3.06
Rot. Bonds3

About tert-butyl 2-[(4R,6S)-6-(iodomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate

tert-butyl 2-[(4R,6S)-6-(iodomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 15042006) has the molecular formula C13H23IO4 and a molecular weight of 370.23 g/mol. Its IUPAC name is tert-butyl 2-[(4R,6S)-6-(iodomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4R,6S)-6-(iodomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
PubChem CID15042006
Molecular FormulaC13H23IO4
Molecular Weight370.23 g/mol
Exact Mass370.06
IUPAC Nametert-butyl 2-[(4R,6S)-6-(iodomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1C[C@@H](CI)OC(C)(C)O1
InChIInChI=1S/C13H23IO4/c1-12(2,3)18-11(15)7-9-6-10(8-14)17-13(4,5)16-9/h9-10H,6-8H2,1-5H3/t9-,10+/m1/s1
InChIKeyCORVBPCRXWGOBJ-ZJUUUORDSA-N
XLogP3.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4R,6S)-6-(iodomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(4R,6S)-6-(iodomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 15042006) is tert-butyl 2-[(4R,6S)-6-(iodomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4R,6S)-6-(iodomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4R,6S)-6-(iodomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate is CC(C)(C)OC(=O)C[C@H]1C[C@@H](CI)OC(C)(C)O1.
What is the InChIKey of tert-butyl 2-[(4R,6S)-6-(iodomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The InChIKey is CORVBPCRXWGOBJ-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H23IO4/c1-12(2,3)18-11(15)7-9-6-10(8-14)17-13(4,5)16-9/h9-10H,6-8H2,1-5H3/t9-,10+/m1/s1.
What are the key properties of tert-butyl 2-[(4R,6S)-6-(iodomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
tert-butyl 2-[(4R,6S)-6-(iodomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 370.23 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4R,6S)-6-(iodomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 15042006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).