(4S,5S,6S)-2,2-dimethyl-4-(2-phenylmethoxyethyl)-6-(trifluoromethyl)-1,3-dioxan-5-ol

C16H21F3O4 — CID 10426992

IUPAC(4S,5S,6S)-2,2-dimethyl-4-(2-phenylmethoxyethyl)-6-(trifluoromethyl)-1,3-dioxan-5-ol
SMILESCC1(C)O[C@@H](CCOCc2ccccc2)[C@H](O)[C@@H](C(F)(F)F)O1
InChIInChI=1S/C16H21F3O4/c1-15(2)22-12(13(20)14(23-15)16(17,18)19)8-9-21-10-11-6-4-3-5-7-11/h3-7,12-14,20H,8-10H2,1-2H3/t12-,13-,14-/m0/s1
InChIKeyPAPTWQDYPOYVGL-IHRRRGAJSA-N
MW334.33 g/mol
LogP3.04
Rot. Bonds5

About (4S,5S,6S)-2,2-dimethyl-4-(2-phenylmethoxyethyl)-6-(trifluoromethyl)-1,3-dioxan-5-ol

(4S,5S,6S)-2,2-dimethyl-4-(2-phenylmethoxyethyl)-6-(trifluoromethyl)-1,3-dioxan-5-ol (PubChem CID 10426992) has the molecular formula C16H21F3O4 and a molecular weight of 334.33 g/mol. Its IUPAC name is (4S,5S,6S)-2,2-dimethyl-4-(2-phenylmethoxyethyl)-6-(trifluoromethyl)-1,3-dioxan-5-ol.

Molecular Properties

Compound Name(4S,5S,6S)-2,2-dimethyl-4-(2-phenylmethoxyethyl)-6-(trifluoromethyl)-1,3-dioxan-5-ol
PubChem CID10426992
Molecular FormulaC16H21F3O4
Molecular Weight334.33 g/mol
Exact Mass334.14
IUPAC Name(4S,5S,6S)-2,2-dimethyl-4-(2-phenylmethoxyethyl)-6-(trifluoromethyl)-1,3-dioxan-5-ol
SMILESCC1(C)O[C@@H](CCOCc2ccccc2)[C@H](O)[C@@H](C(F)(F)F)O1
InChIInChI=1S/C16H21F3O4/c1-15(2)22-12(13(20)14(23-15)16(17,18)19)8-9-21-10-11-6-4-3-5-7-11/h3-7,12-14,20H,8-10H2,1-2H3/t12-,13-,14-/m0/s1
InChIKeyPAPTWQDYPOYVGL-IHRRRGAJSA-N
XLogP3.04
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S,5S,6S)-2,2-dimethyl-4-(2-phenylmethoxyethyl)-6-(trifluoromethyl)-1,3-dioxan-5-ol with MolForge

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Related Compounds

[(1R)-1-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]-2,2,2-trifluoroethyl] acetate
CID 10384885
(4R,5R)-4-heptyl-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolane
CID 56594681
(1R)-1-[(4R,5R)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 70675862
(R)-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]-phenylmethanol
CID 46918773
(2S,3S,4S,8S,9S,10S)-4,10-dimethyl-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-3,9-diol
CID 11799077
[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate
CID 123946987
2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxane
CID 85248081
2-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethyl acetate
CID 71481945
(2R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]propan-2-ol
CID 71475919
[(4R,5R)-5-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 73057850
3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propane-1,2-diol
CID 10496214
N-benzyl-2-[[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methoxy]acetamide
CID 10905421

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S)-2,2-dimethyl-4-(2-phenylmethoxyethyl)-6-(trifluoromethyl)-1,3-dioxan-5-ol?
The IUPAC name of (4S,5S,6S)-2,2-dimethyl-4-(2-phenylmethoxyethyl)-6-(trifluoromethyl)-1,3-dioxan-5-ol (CID 10426992) is (4S,5S,6S)-2,2-dimethyl-4-(2-phenylmethoxyethyl)-6-(trifluoromethyl)-1,3-dioxan-5-ol.
What is the SMILES notation for (4S,5S,6S)-2,2-dimethyl-4-(2-phenylmethoxyethyl)-6-(trifluoromethyl)-1,3-dioxan-5-ol?
The canonical SMILES for (4S,5S,6S)-2,2-dimethyl-4-(2-phenylmethoxyethyl)-6-(trifluoromethyl)-1,3-dioxan-5-ol is CC1(C)O[C@@H](CCOCc2ccccc2)[C@H](O)[C@@H](C(F)(F)F)O1.
What is the InChIKey of (4S,5S,6S)-2,2-dimethyl-4-(2-phenylmethoxyethyl)-6-(trifluoromethyl)-1,3-dioxan-5-ol?
The InChIKey is PAPTWQDYPOYVGL-IHRRRGAJSA-N. The full InChI is InChI=1S/C16H21F3O4/c1-15(2)22-12(13(20)14(23-15)16(17,18)19)8-9-21-10-11-6-4-3-5-7-11/h3-7,12-14,20H,8-10H2,1-2H3/t12-,13-,14-/m0/s1.
What are the key properties of (4S,5S,6S)-2,2-dimethyl-4-(2-phenylmethoxyethyl)-6-(trifluoromethyl)-1,3-dioxan-5-ol?
(4S,5S,6S)-2,2-dimethyl-4-(2-phenylmethoxyethyl)-6-(trifluoromethyl)-1,3-dioxan-5-ol has a molecular weight of 334.33 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6S)-2,2-dimethyl-4-(2-phenylmethoxyethyl)-6-(trifluoromethyl)-1,3-dioxan-5-ol is sourced from PubChem (CID 10426992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).