(1S)-1-[(2R,4S)-4-methyl-1,3-dioxan-2-yl]-1-phenylethanol

C13H18O3 — CID 101153103

IUPAC(1S)-1-[(2R,4S)-4-methyl-1,3-dioxan-2-yl]-1-phenylethanol
SMILESC[C@H]1CCO[C@@H]([C@@](C)(O)c2ccccc2)O1
InChIInChI=1S/C13H18O3/c1-10-8-9-15-12(16-10)13(2,14)11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3/t10-,12+,13-/m0/s1
InChIKeyVGDHWKTZMJLCJX-UHTWSYAYSA-N
MW222.28 g/mol
LogP2.05
Rot. Bonds2

About (1S)-1-[(2R,4S)-4-methyl-1,3-dioxan-2-yl]-1-phenylethanol

(1S)-1-[(2R,4S)-4-methyl-1,3-dioxan-2-yl]-1-phenylethanol (PubChem CID 101153103) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (1S)-1-[(2R,4S)-4-methyl-1,3-dioxan-2-yl]-1-phenylethanol.

Molecular Properties

Compound Name(1S)-1-[(2R,4S)-4-methyl-1,3-dioxan-2-yl]-1-phenylethanol
PubChem CID101153103
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(1S)-1-[(2R,4S)-4-methyl-1,3-dioxan-2-yl]-1-phenylethanol
SMILESC[C@H]1CCO[C@@H]([C@@](C)(O)c2ccccc2)O1
InChIInChI=1S/C13H18O3/c1-10-8-9-15-12(16-10)13(2,14)11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3/t10-,12+,13-/m0/s1
InChIKeyVGDHWKTZMJLCJX-UHTWSYAYSA-N
XLogP2.05
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-[(2R,4R)-4-tert-butyl-1,3-dioxan-2-yl]-1-phenylethanol
CID 101153102
1-(oxan-2-yl)-1-phenylethanol
CID 102596007
1-[(2-methyloxolan-3-yl)amino]-2-phenylpropan-2-ol
CID 113290123
1-(oxiran-2-yl)-2-phenylpropan-2-ol
CID 11644018
(1R)-1-cyclopentyl-1-phenylethanol;sulfane
CID 158992083
(2S,4S)-4-methyl-2-[(E)-2-phenylethenyl]-1,3-dioxane
CID 93475595
2-methyl-N-[(5-methyloxolan-2-yl)methyl]-2-phenylpropan-1-amine
CID 82836262
1-phenyl-1-piperidin-4-ylethanol
CID 54545036
1-(oxan-2-ylmethylamino)-2-phenylpropan-2-ol
CID 55068618
2-amino-N-(2-methyloxolan-3-yl)-2-phenylpropanamide
CID 82729111
(1S)-1-cyclopropyl-1-(2-methylphenyl)ethanol
CID 93311996
(1S)-1-phenyl-1-[(2R)-pyrrolidin-2-yl]ethanol
CID 13068815

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2R,4S)-4-methyl-1,3-dioxan-2-yl]-1-phenylethanol?
The IUPAC name of (1S)-1-[(2R,4S)-4-methyl-1,3-dioxan-2-yl]-1-phenylethanol (CID 101153103) is (1S)-1-[(2R,4S)-4-methyl-1,3-dioxan-2-yl]-1-phenylethanol.
What is the SMILES notation for (1S)-1-[(2R,4S)-4-methyl-1,3-dioxan-2-yl]-1-phenylethanol?
The canonical SMILES for (1S)-1-[(2R,4S)-4-methyl-1,3-dioxan-2-yl]-1-phenylethanol is C[C@H]1CCO[C@@H]([C@@](C)(O)c2ccccc2)O1.
What is the InChIKey of (1S)-1-[(2R,4S)-4-methyl-1,3-dioxan-2-yl]-1-phenylethanol?
The InChIKey is VGDHWKTZMJLCJX-UHTWSYAYSA-N. The full InChI is InChI=1S/C13H18O3/c1-10-8-9-15-12(16-10)13(2,14)11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3/t10-,12+,13-/m0/s1.
What are the key properties of (1S)-1-[(2R,4S)-4-methyl-1,3-dioxan-2-yl]-1-phenylethanol?
(1S)-1-[(2R,4S)-4-methyl-1,3-dioxan-2-yl]-1-phenylethanol has a molecular weight of 222.28 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2R,4S)-4-methyl-1,3-dioxan-2-yl]-1-phenylethanol is sourced from PubChem (CID 101153103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).