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

C13H17BrO3 — CID 97293209

IUPAC(1S)-1-(4-bromophenyl)-3-(1,3-dioxan-2-yl)propan-1-ol
SMILESO[C@@H](CCC1OCCCO1)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrO3/c14-11-4-2-10(3-5-11)12(15)6-7-13-16-8-1-9-17-13/h2-5,12-13,15H,1,6-9H2/t12-/m0/s1
InChIKeyXUQFXAHEXAVZAU-LBPRGKRZSA-N
MW301.18 g/mol
LogP3.03
Rot. Bonds4

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

(1S)-1-(4-bromophenyl)-3-(1,3-dioxan-2-yl)propan-1-ol (PubChem CID 97293209) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is (1S)-1-(4-bromophenyl)-3-(1,3-dioxan-2-yl)propan-1-ol.

Molecular Properties

Compound Name(1S)-1-(4-bromophenyl)-3-(1,3-dioxan-2-yl)propan-1-ol
PubChem CID97293209
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name(1S)-1-(4-bromophenyl)-3-(1,3-dioxan-2-yl)propan-1-ol
SMILESO[C@@H](CCC1OCCCO1)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrO3/c14-11-4-2-10(3-5-11)12(15)6-7-13-16-8-1-9-17-13/h2-5,12-13,15H,1,6-9H2/t12-/m0/s1
InChIKeyXUQFXAHEXAVZAU-LBPRGKRZSA-N
XLogP3.03
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-Bromophenyl)oxan-4-ol
CID 18801063
1-(4-Bromophenyl)but-3-en-1-ol
CID 2757100
2-(4-Bromophenyl)-1,3-dioxane
CID 11075643
2-(4-Bromophenyl)-5-hexyl-1,3-dioxane
CID 4370247
3-(4-bromophenyl)tetrahydro-2H-pyran-3-ol
CID 105512020
2-(4-Bromophenyl)-4-methyl-1,3-dioxane
CID 11835736
(1S)-1-(4-bromophenyl)but-3-en-1-ol
CID 10398815
(R)-1-(4-Bromo-phenyl)-but-3-EN-1-OL
CID 11264640
1,4-Bis(4-bromophenyl)butane-1,4-diol
CID 11463722
4-Bromo-alpha-ethenylbenzenemethanol
CID 19910122
(1R)-1-(4-bromophenyl)prop-2-en-1-ol
CID 25140710
(1R)-1-(4-bromophenyl)propane-1,3-diol
CID 90436132

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-bromophenyl)-3-(1,3-dioxan-2-yl)propan-1-ol?
The IUPAC name of (1S)-1-(4-bromophenyl)-3-(1,3-dioxan-2-yl)propan-1-ol (CID 97293209) is (1S)-1-(4-bromophenyl)-3-(1,3-dioxan-2-yl)propan-1-ol.
What is the SMILES notation for (1S)-1-(4-bromophenyl)-3-(1,3-dioxan-2-yl)propan-1-ol?
The canonical SMILES for (1S)-1-(4-bromophenyl)-3-(1,3-dioxan-2-yl)propan-1-ol is O[C@@H](CCC1OCCCO1)c1ccc(Br)cc1.
What is the InChIKey of (1S)-1-(4-bromophenyl)-3-(1,3-dioxan-2-yl)propan-1-ol?
The InChIKey is XUQFXAHEXAVZAU-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17BrO3/c14-11-4-2-10(3-5-11)12(15)6-7-13-16-8-1-9-17-13/h2-5,12-13,15H,1,6-9H2/t12-/m0/s1.
What are the key properties of (1S)-1-(4-bromophenyl)-3-(1,3-dioxan-2-yl)propan-1-ol?
(1S)-1-(4-bromophenyl)-3-(1,3-dioxan-2-yl)propan-1-ol has a molecular weight of 301.18 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-bromophenyl)-3-(1,3-dioxan-2-yl)propan-1-ol is sourced from PubChem (CID 97293209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).