(1S,2S)-2-ethoxy-1-[4-(2-hydroxyethoxy)phenyl]butane-1,4-diol

C14H22O5 — CID 23976788

IUPAC(1S,2S)-2-ethoxy-1-[4-(2-hydroxyethoxy)phenyl]butane-1,4-diol
SMILESCCO[C@@H](CCO)[C@@H](O)c1ccc(OCCO)cc1
InChIInChI=1S/C14H22O5/c1-2-18-13(7-8-15)14(17)11-3-5-12(6-4-11)19-10-9-16/h3-6,13-17H,2,7-10H2,1H3/t13-,14-/m0/s1
InChIKeyFMCUVZLWFZCIEG-KBPBESRZSA-N
MW270.32 g/mol
LogP0.88
Rot. Bonds9

About (1S,2S)-2-ethoxy-1-[4-(2-hydroxyethoxy)phenyl]butane-1,4-diol

(1S,2S)-2-ethoxy-1-[4-(2-hydroxyethoxy)phenyl]butane-1,4-diol (PubChem CID 23976788) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is (1S,2S)-2-ethoxy-1-[4-(2-hydroxyethoxy)phenyl]butane-1,4-diol.

Molecular Properties

Compound Name(1S,2S)-2-ethoxy-1-[4-(2-hydroxyethoxy)phenyl]butane-1,4-diol
PubChem CID23976788
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name(1S,2S)-2-ethoxy-1-[4-(2-hydroxyethoxy)phenyl]butane-1,4-diol
SMILESCCO[C@@H](CCO)[C@@H](O)c1ccc(OCCO)cc1
InChIInChI=1S/C14H22O5/c1-2-18-13(7-8-15)14(17)11-3-5-12(6-4-11)19-10-9-16/h3-6,13-17H,2,7-10H2,1H3/t13-,14-/m0/s1
InChIKeyFMCUVZLWFZCIEG-KBPBESRZSA-N
XLogP0.88
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(E,4R,5R)-4-ethoxy-N,5-dihydroxy-5-[4-(2-hydroxyethoxy)phenyl]pent-2-enamide
CID 23920856
[(1R,2R)-2-ethoxy-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(4-methylphenyl)carbamate
CID 23779245
2-ethoxy-1-(4-methylphenyl)pentan-1-ol
CID 116711377
2-[4-[1-[4-(2-hydroxyethoxy)phenyl]ethyl]phenoxy]ethanol
CID 20544404
[(1R,2R)-2-ethoxy-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(4-acetylphenyl)carbamate
CID 23976999
1-(4-chlorophenyl)-2-ethoxypentan-1-ol
CID 116711364
(1S,2S)-1-[3-(2-hydroxyethoxy)phenyl]-2-methoxybutane-1,4-diol
CID 23892783
1-(4-tert-butylphenyl)-2-ethoxypentan-1-ol
CID 116711399
CID 162335780
CID 162335780
[(3R,4R)-4-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-3-methylbutyl] 2-sulfanylacetate
CID 23808057
3-amino-3-(4-ethoxyphenyl)propan-1-ol
CID 3846701
3-methyl-1-(4-propoxyphenyl)butane-1,2-diol
CID 103456682

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-ethoxy-1-[4-(2-hydroxyethoxy)phenyl]butane-1,4-diol?
The IUPAC name of (1S,2S)-2-ethoxy-1-[4-(2-hydroxyethoxy)phenyl]butane-1,4-diol (CID 23976788) is (1S,2S)-2-ethoxy-1-[4-(2-hydroxyethoxy)phenyl]butane-1,4-diol.
What is the SMILES notation for (1S,2S)-2-ethoxy-1-[4-(2-hydroxyethoxy)phenyl]butane-1,4-diol?
The canonical SMILES for (1S,2S)-2-ethoxy-1-[4-(2-hydroxyethoxy)phenyl]butane-1,4-diol is CCO[C@@H](CCO)[C@@H](O)c1ccc(OCCO)cc1.
What is the InChIKey of (1S,2S)-2-ethoxy-1-[4-(2-hydroxyethoxy)phenyl]butane-1,4-diol?
The InChIKey is FMCUVZLWFZCIEG-KBPBESRZSA-N. The full InChI is InChI=1S/C14H22O5/c1-2-18-13(7-8-15)14(17)11-3-5-12(6-4-11)19-10-9-16/h3-6,13-17H,2,7-10H2,1H3/t13-,14-/m0/s1.
What are the key properties of (1S,2S)-2-ethoxy-1-[4-(2-hydroxyethoxy)phenyl]butane-1,4-diol?
(1S,2S)-2-ethoxy-1-[4-(2-hydroxyethoxy)phenyl]butane-1,4-diol has a molecular weight of 270.32 g/mol, XLogP of 0.88, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-ethoxy-1-[4-(2-hydroxyethoxy)phenyl]butane-1,4-diol is sourced from PubChem (CID 23976788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).