ethyl 2-[(2S,4S,6R)-2,5,5-trimethyl-6-phenyl-1,3-dioxan-4-yl]acetate

C17H24O4 — CID 23239476

IUPACethyl 2-[(2S,4S,6R)-2,5,5-trimethyl-6-phenyl-1,3-dioxan-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1O[C@H](C)O[C@H](c2ccccc2)C1(C)C
InChIInChI=1S/C17H24O4/c1-5-19-15(18)11-14-17(3,4)16(21-12(2)20-14)13-9-7-6-8-10-13/h6-10,12,14,16H,5,11H2,1-4H3/t12-,14-,16+/m0/s1
InChIKeyIYELASHVWGHZGP-DUVNUKRYSA-N
MW292.38 g/mol
LogP3.47
Rot. Bonds4

About ethyl 2-[(2S,4S,6R)-2,5,5-trimethyl-6-phenyl-1,3-dioxan-4-yl]acetate

ethyl 2-[(2S,4S,6R)-2,5,5-trimethyl-6-phenyl-1,3-dioxan-4-yl]acetate (PubChem CID 23239476) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is ethyl 2-[(2S,4S,6R)-2,5,5-trimethyl-6-phenyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,4S,6R)-2,5,5-trimethyl-6-phenyl-1,3-dioxan-4-yl]acetate
PubChem CID23239476
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Nameethyl 2-[(2S,4S,6R)-2,5,5-trimethyl-6-phenyl-1,3-dioxan-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1O[C@H](C)O[C@H](c2ccccc2)C1(C)C
InChIInChI=1S/C17H24O4/c1-5-19-15(18)11-14-17(3,4)16(21-12(2)20-14)13-9-7-6-8-10-13/h6-10,12,14,16H,5,11H2,1-4H3/t12-,14-,16+/m0/s1
InChIKeyIYELASHVWGHZGP-DUVNUKRYSA-N
XLogP3.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(2S,4S,6R)-2,5,5-trimethyl-6-phenyl-1,3-dioxan-4-yl]acetate with MolForge

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Related Compounds

ethyl 2-[(2S,4S,6R)-4-hydroxy-6-phenyloxan-2-yl]acetate
CID 101247662
ethyl 9-[(2R,3R)-3-phenyloxiran-2-yl]nonanoate
CID 10590631
ethyl 2,3-diphenyloxirane-2-carboxylate
CID 12916722
ethyl 2-(2,3-diphenylcycloprop-2-en-1-yl)acetate
CID 134888250
ethyl 5-oxo-5-[(2S,3R)-3-phenyloxiran-2-yl]pentanoate
CID 15835903
ethyl 2-[(1R,2R)-2-phenylcyclopentyl]acetate
CID 141490917
ethyl 2-benzoyl-3-phenyloxirane-2-carboxylate
CID 101480933
ethyl (Z)-3-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate
CID 11347701
ethyl N-(benzylcarbamoyl)carbamate
CID 2748727
trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate
CID 23266686
ethyl 2-(3,4-diethyl-5-methyl-5-phenyl-2H-furan-2-yl)acetate
CID 15864406
ethyl 2-[(2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-phenyl-2-(trichloromethyl)-1,3-dioxan-4-yl]acetate
CID 14530690

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,4S,6R)-2,5,5-trimethyl-6-phenyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of ethyl 2-[(2S,4S,6R)-2,5,5-trimethyl-6-phenyl-1,3-dioxan-4-yl]acetate (CID 23239476) is ethyl 2-[(2S,4S,6R)-2,5,5-trimethyl-6-phenyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,4S,6R)-2,5,5-trimethyl-6-phenyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,4S,6R)-2,5,5-trimethyl-6-phenyl-1,3-dioxan-4-yl]acetate is CCOC(=O)C[C@@H]1O[C@H](C)O[C@H](c2ccccc2)C1(C)C.
What is the InChIKey of ethyl 2-[(2S,4S,6R)-2,5,5-trimethyl-6-phenyl-1,3-dioxan-4-yl]acetate?
The InChIKey is IYELASHVWGHZGP-DUVNUKRYSA-N. The full InChI is InChI=1S/C17H24O4/c1-5-19-15(18)11-14-17(3,4)16(21-12(2)20-14)13-9-7-6-8-10-13/h6-10,12,14,16H,5,11H2,1-4H3/t12-,14-,16+/m0/s1.
What are the key properties of ethyl 2-[(2S,4S,6R)-2,5,5-trimethyl-6-phenyl-1,3-dioxan-4-yl]acetate?
ethyl 2-[(2S,4S,6R)-2,5,5-trimethyl-6-phenyl-1,3-dioxan-4-yl]acetate has a molecular weight of 292.38 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,4S,6R)-2,5,5-trimethyl-6-phenyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 23239476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).