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

C20H28O4 — CID 14539542

IUPACtert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1C[C@@H](/C=C/c2ccccc2)OC(C)(C)O1
InChIInChI=1S/C20H28O4/c1-19(2,3)24-18(21)14-17-13-16(22-20(4,5)23-17)12-11-15-9-7-6-8-10-15/h6-12,16-17H,13-14H2,1-5H3/b12-11+/t16-,17-/m1/s1
InChIKeyFHYDIICPTOWBRI-CSLLIFPHSA-N
MW332.44 g/mol
LogP4.34
Rot. Bonds4

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

tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]acetate (PubChem CID 14539542) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]acetate
PubChem CID14539542
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Nametert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1C[C@@H](/C=C/c2ccccc2)OC(C)(C)O1
InChIInChI=1S/C20H28O4/c1-19(2,3)24-18(21)14-17-13-16(22-20(4,5)23-17)12-11-15-9-7-6-8-10-15/h6-12,16-17H,13-14H2,1-5H3/b12-11+/t16-,17-/m1/s1
InChIKeyFHYDIICPTOWBRI-CSLLIFPHSA-N
XLogP4.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]acetate (CID 14539542) is tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]acetate is CC(C)(C)OC(=O)C[C@H]1C[C@@H](/C=C/c2ccccc2)OC(C)(C)O1.
What is the InChIKey of tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]acetate?
The InChIKey is FHYDIICPTOWBRI-CSLLIFPHSA-N. The full InChI is InChI=1S/C20H28O4/c1-19(2,3)24-18(21)14-17-13-16(22-20(4,5)23-17)12-11-15-9-7-6-8-10-15/h6-12,16-17H,13-14H2,1-5H3/b12-11+/t16-,17-/m1/s1.
What are the key properties of tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]acetate?
tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]acetate has a molecular weight of 332.44 g/mol, XLogP of 4.34, 4 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)-2,2-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 14539542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).