2-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethyl acetate

C19H28O5 — CID 71481945

IUPAC2-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethyl acetate
SMILESCC(=O)OCC[C@H]1C[C@H](CCOCc2ccccc2)OC(C)(C)O1
InChIInChI=1S/C19H28O5/c1-15(20)22-12-10-18-13-17(23-19(2,3)24-18)9-11-21-14-16-7-5-4-6-8-16/h4-8,17-18H,9-14H2,1-3H3/t17-,18-/m0/s1
InChIKeySMGLHGSOFVRCJD-ROUUACIJSA-N
MW336.43 g/mol
LogP3.46
Rot. Bonds8

About 2-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethyl acetate

2-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethyl acetate (PubChem CID 71481945) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is 2-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethyl acetate
PubChem CID71481945
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name2-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethyl acetate
SMILESCC(=O)OCC[C@H]1C[C@H](CCOCc2ccccc2)OC(C)(C)O1
InChIInChI=1S/C19H28O5/c1-15(20)22-12-10-18-13-17(23-19(2,3)24-18)9-11-21-14-16-7-5-4-6-8-16/h4-8,17-18H,9-14H2,1-3H3/t17-,18-/m0/s1
InChIKeySMGLHGSOFVRCJD-ROUUACIJSA-N
XLogP3.46
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propane-1,2-diol
CID 10496214
2-[(4S,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]ethanol
CID 25058663
2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxane
CID 85248081
[(3S)-1-[(4R,6R)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]heptadec-1-en-3-yl] acetate
CID 177486467
[(3S)-4-[(4S,6S)-6-[[(4S,6R)-2,2-dimethyl-6-[(2R,4S,6R)-4,6,7-trihydroxy-2-(phenylmethoxymethoxy)heptyl]-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-(phenylmethoxymethoxy)butyl] acetate
CID 11707608
tert-butyl-[2-[(4S,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
CID 11214535
[(6R)-4-methylidene-6-(2-phenylmethoxyethyl)oxan-2-yl] acetate
CID 11335263
[(2S,5S)-5-(2-phenylmethoxyethoxymethyl)oxolan-2-yl]methyl acetate
CID 125485988
(6S)-2,2-dimethyl-6-(3-phenylmethoxypropyl)-1,3-dioxane-4-carbonitrile
CID 11460449
[(1R)-1-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]-2,2,2-trifluoroethyl] acetate
CID 10384885
(1R)-1-[(4R,5R)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 70675862
2-[[2,2-dimethyl-6-(phenylmethoxycarbonylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethyl acetate
CID 123599034

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethyl acetate?
The IUPAC name of 2-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethyl acetate (CID 71481945) is 2-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethyl acetate.
What is the SMILES notation for 2-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethyl acetate?
The canonical SMILES for 2-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethyl acetate is CC(=O)OCC[C@H]1C[C@H](CCOCc2ccccc2)OC(C)(C)O1.
What is the InChIKey of 2-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethyl acetate?
The InChIKey is SMGLHGSOFVRCJD-ROUUACIJSA-N. The full InChI is InChI=1S/C19H28O5/c1-15(20)22-12-10-18-13-17(23-19(2,3)24-18)9-11-21-14-16-7-5-4-6-8-16/h4-8,17-18H,9-14H2,1-3H3/t17-,18-/m0/s1.
What are the key properties of 2-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethyl acetate?
2-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethyl acetate has a molecular weight of 336.43 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethyl acetate is sourced from PubChem (CID 71481945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).