(1R)-1-[(4R,5R,6S)-2-(3-bromo-4-ethylphenyl)-5-hydroxy-6-(hydroxymethyl)-1,3-dioxan-4-yl]ethane-1,2-diol

C15H21BrO6 — CID 174448548

IUPAC(1R)-1-[(4R,5R,6S)-2-(3-bromo-4-ethylphenyl)-5-hydroxy-6-(hydroxymethyl)-1,3-dioxan-4-yl]ethane-1,2-diol
SMILESCCc1ccc(C2O[C@H]([C@H](O)CO)[C@H](O)[C@H](CO)O2)cc1Br
InChIInChI=1S/C15H21BrO6/c1-2-8-3-4-9(5-10(8)16)15-21-12(7-18)13(20)14(22-15)11(19)6-17/h3-5,11-15,17-20H,2,6-7H2,1H3/t11-,12+,13-,14-,15?/m1/s1
InChIKeyMAUOGQABBOTMMC-PFNKYVCDSA-N
MW377.23 g/mol
LogP0.50
Rot. Bonds5

About (1R)-1-[(4R,5R,6S)-2-(3-bromo-4-ethylphenyl)-5-hydroxy-6-(hydroxymethyl)-1,3-dioxan-4-yl]ethane-1,2-diol

(1R)-1-[(4R,5R,6S)-2-(3-bromo-4-ethylphenyl)-5-hydroxy-6-(hydroxymethyl)-1,3-dioxan-4-yl]ethane-1,2-diol (PubChem CID 174448548) has the molecular formula C15H21BrO6 and a molecular weight of 377.23 g/mol. Its IUPAC name is (1R)-1-[(4R,5R,6S)-2-(3-bromo-4-ethylphenyl)-5-hydroxy-6-(hydroxymethyl)-1,3-dioxan-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1R)-1-[(4R,5R,6S)-2-(3-bromo-4-ethylphenyl)-5-hydroxy-6-(hydroxymethyl)-1,3-dioxan-4-yl]ethane-1,2-diol
PubChem CID174448548
Molecular FormulaC15H21BrO6
Molecular Weight377.23 g/mol
Exact Mass376.05
IUPAC Name(1R)-1-[(4R,5R,6S)-2-(3-bromo-4-ethylphenyl)-5-hydroxy-6-(hydroxymethyl)-1,3-dioxan-4-yl]ethane-1,2-diol
SMILESCCc1ccc(C2O[C@H]([C@H](O)CO)[C@H](O)[C@H](CO)O2)cc1Br
InChIInChI=1S/C15H21BrO6/c1-2-8-3-4-9(5-10(8)16)15-21-12(7-18)13(20)14(22-15)11(19)6-17/h3-5,11-15,17-20H,2,6-7H2,1H3/t11-,12+,13-,14-,15?/m1/s1
InChIKeyMAUOGQABBOTMMC-PFNKYVCDSA-N
XLogP0.50
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(4R,5R,6S)-2-(3-bromo-4-ethylphenyl)-5-hydroxy-6-(hydroxymethyl)-1,3-dioxan-4-yl]ethane-1,2-diol?
The IUPAC name of (1R)-1-[(4R,5R,6S)-2-(3-bromo-4-ethylphenyl)-5-hydroxy-6-(hydroxymethyl)-1,3-dioxan-4-yl]ethane-1,2-diol (CID 174448548) is (1R)-1-[(4R,5R,6S)-2-(3-bromo-4-ethylphenyl)-5-hydroxy-6-(hydroxymethyl)-1,3-dioxan-4-yl]ethane-1,2-diol.
What is the SMILES notation for (1R)-1-[(4R,5R,6S)-2-(3-bromo-4-ethylphenyl)-5-hydroxy-6-(hydroxymethyl)-1,3-dioxan-4-yl]ethane-1,2-diol?
The canonical SMILES for (1R)-1-[(4R,5R,6S)-2-(3-bromo-4-ethylphenyl)-5-hydroxy-6-(hydroxymethyl)-1,3-dioxan-4-yl]ethane-1,2-diol is CCc1ccc(C2O[C@H]([C@H](O)CO)[C@H](O)[C@H](CO)O2)cc1Br.
What is the InChIKey of (1R)-1-[(4R,5R,6S)-2-(3-bromo-4-ethylphenyl)-5-hydroxy-6-(hydroxymethyl)-1,3-dioxan-4-yl]ethane-1,2-diol?
The InChIKey is MAUOGQABBOTMMC-PFNKYVCDSA-N. The full InChI is InChI=1S/C15H21BrO6/c1-2-8-3-4-9(5-10(8)16)15-21-12(7-18)13(20)14(22-15)11(19)6-17/h3-5,11-15,17-20H,2,6-7H2,1H3/t11-,12+,13-,14-,15?/m1/s1.
What are the key properties of (1R)-1-[(4R,5R,6S)-2-(3-bromo-4-ethylphenyl)-5-hydroxy-6-(hydroxymethyl)-1,3-dioxan-4-yl]ethane-1,2-diol?
(1R)-1-[(4R,5R,6S)-2-(3-bromo-4-ethylphenyl)-5-hydroxy-6-(hydroxymethyl)-1,3-dioxan-4-yl]ethane-1,2-diol has a molecular weight of 377.23 g/mol, XLogP of 0.50, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(4R,5R,6S)-2-(3-bromo-4-ethylphenyl)-5-hydroxy-6-(hydroxymethyl)-1,3-dioxan-4-yl]ethane-1,2-diol is sourced from PubChem (CID 174448548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).