(1S)-1-(3,4-dimethylphenyl)-3-(1,3-dioxan-2-yl)propan-1-ol

C15H22O3 — CID 97293235

IUPAC(1S)-1-(3,4-dimethylphenyl)-3-(1,3-dioxan-2-yl)propan-1-ol
SMILESCc1ccc([C@@H](O)CCC2OCCCO2)cc1C
InChIInChI=1S/C15H22O3/c1-11-4-5-13(10-12(11)2)14(16)6-7-15-17-8-3-9-18-15/h4-5,10,14-16H,3,6-9H2,1-2H3/t14-/m0/s1
InChIKeySPJKLDXSRUXGJN-AWEZNQCLSA-N
MW250.34 g/mol
LogP2.88
Rot. Bonds4

About (1S)-1-(3,4-dimethylphenyl)-3-(1,3-dioxan-2-yl)propan-1-ol

(1S)-1-(3,4-dimethylphenyl)-3-(1,3-dioxan-2-yl)propan-1-ol (PubChem CID 97293235) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1S)-1-(3,4-dimethylphenyl)-3-(1,3-dioxan-2-yl)propan-1-ol.

Molecular Properties

Compound Name(1S)-1-(3,4-dimethylphenyl)-3-(1,3-dioxan-2-yl)propan-1-ol
PubChem CID97293235
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1S)-1-(3,4-dimethylphenyl)-3-(1,3-dioxan-2-yl)propan-1-ol
SMILESCc1ccc([C@@H](O)CCC2OCCCO2)cc1C
InChIInChI=1S/C15H22O3/c1-11-4-5-13(10-12(11)2)14(16)6-7-15-17-8-3-9-18-15/h4-5,10,14-16H,3,6-9H2,1-2H3/t14-/m0/s1
InChIKeySPJKLDXSRUXGJN-AWEZNQCLSA-N
XLogP2.88
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-3-(1,3-dioxan-2-yl)-1-(4-ethylphenyl)propan-1-ol
CID 97293246
(1S)-1-(4-bromophenyl)-3-(1,3-dioxan-2-yl)propan-1-ol
CID 97293209
3-(1,3-dioxan-2-yl)-1-(3-fluorophenyl)propan-1-ol
CID 91658309
(1R)-3-(1,3-dioxan-2-yl)-1-(3-fluorophenyl)propan-1-ol
CID 97293344
(1S)-3-(1,3-dioxan-2-yl)-1-(3,4,5-trimethoxyphenyl)propan-1-ol
CID 97293279
1-(3,4-dimethylphenyl)-4-methylpentan-1-ol
CID 61100498
(1S)-3-(1,3-dioxan-2-yl)-1-(5-methylthiophen-2-yl)propan-1-ol
CID 97293265
(1R)-3-(1,3-dioxan-2-yl)-1-(2-methoxyphenyl)propan-1-ol
CID 97293200
1-(2-methyl-4-pyridinyl)-3-(oxolan-2-yl)propan-1-ol
CID 106756236
1-(3-bromophenyl)-3-(oxolan-2-yl)propan-1-ol
CID 65161913
2-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]-1,3-dioxane
CID 66474354
(1R)-2-chloro-1-(3,4-dimethylphenyl)ethanol
CID 83000699

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,4-dimethylphenyl)-3-(1,3-dioxan-2-yl)propan-1-ol?
The IUPAC name of (1S)-1-(3,4-dimethylphenyl)-3-(1,3-dioxan-2-yl)propan-1-ol (CID 97293235) is (1S)-1-(3,4-dimethylphenyl)-3-(1,3-dioxan-2-yl)propan-1-ol.
What is the SMILES notation for (1S)-1-(3,4-dimethylphenyl)-3-(1,3-dioxan-2-yl)propan-1-ol?
The canonical SMILES for (1S)-1-(3,4-dimethylphenyl)-3-(1,3-dioxan-2-yl)propan-1-ol is Cc1ccc([C@@H](O)CCC2OCCCO2)cc1C.
What is the InChIKey of (1S)-1-(3,4-dimethylphenyl)-3-(1,3-dioxan-2-yl)propan-1-ol?
The InChIKey is SPJKLDXSRUXGJN-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22O3/c1-11-4-5-13(10-12(11)2)14(16)6-7-15-17-8-3-9-18-15/h4-5,10,14-16H,3,6-9H2,1-2H3/t14-/m0/s1.
What are the key properties of (1S)-1-(3,4-dimethylphenyl)-3-(1,3-dioxan-2-yl)propan-1-ol?
(1S)-1-(3,4-dimethylphenyl)-3-(1,3-dioxan-2-yl)propan-1-ol has a molecular weight of 250.34 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,4-dimethylphenyl)-3-(1,3-dioxan-2-yl)propan-1-ol is sourced from PubChem (CID 97293235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).