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

C20H30O5 — CID 11783079

IUPACtert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1C[C@@H](COCc2ccccc2)OC(C)(C)O1
InChIInChI=1S/C20H30O5/c1-19(2,3)25-18(21)12-16-11-17(24-20(4,5)23-16)14-22-13-15-9-7-6-8-10-15/h6-10,16-17H,11-14H2,1-5H3/t16-,17+/m1/s1
InChIKeyNPZGRQGZMVLHLI-SJORKVTESA-N
MW350.45 g/mol
LogP3.85
Rot. Bonds6

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

tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]acetate (PubChem CID 11783079) has the molecular formula C20H30O5 and a molecular weight of 350.45 g/mol. Its IUPAC name is tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]acetate
PubChem CID11783079
Molecular FormulaC20H30O5
Molecular Weight350.45 g/mol
Exact Mass350.21
IUPAC Nametert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1C[C@@H](COCc2ccccc2)OC(C)(C)O1
InChIInChI=1S/C20H30O5/c1-19(2,3)25-18(21)12-16-11-17(24-20(4,5)23-16)14-22-13-15-9-7-6-8-10-15/h6-10,16-17H,11-14H2,1-5H3/t16-,17+/m1/s1
InChIKeyNPZGRQGZMVLHLI-SJORKVTESA-N
XLogP3.85
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]acetate with MolForge

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Related Compounds

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(1R,6E,13R,15S,16R,17S)-15-octoxy-16,17-bis(phenylmethoxy)-2,11,14-trioxabicyclo[11.4.0]heptadec-6-ene-3,10-dione
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]acetate (CID 11783079) is tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]acetate is CC(C)(C)OC(=O)C[C@H]1C[C@@H](COCc2ccccc2)OC(C)(C)O1.
What is the InChIKey of tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]acetate?
The InChIKey is NPZGRQGZMVLHLI-SJORKVTESA-N. The full InChI is InChI=1S/C20H30O5/c1-19(2,3)25-18(21)12-16-11-17(24-20(4,5)23-16)14-22-13-15-9-7-6-8-10-15/h6-10,16-17H,11-14H2,1-5H3/t16-,17+/m1/s1.
What are the key properties of tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]acetate?
tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]acetate has a molecular weight of 350.45 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 11783079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).