(1S,2S)-1-[3-(2-hydroxyethoxy)phenyl]-2-methoxybutane-1,4-diol

C13H20O5 — CID 23892783

IUPAC(1S,2S)-1-[3-(2-hydroxyethoxy)phenyl]-2-methoxybutane-1,4-diol
SMILESCO[C@@H](CCO)[C@@H](O)c1cccc(OCCO)c1
InChIInChI=1S/C13H20O5/c1-17-12(5-6-14)13(16)10-3-2-4-11(9-10)18-8-7-15/h2-4,9,12-16H,5-8H2,1H3/t12-,13-/m0/s1
InChIKeyYVGIBLQETACAPF-STQMWFEESA-N
MW256.30 g/mol
LogP0.49
Rot. Bonds8

About (1S,2S)-1-[3-(2-hydroxyethoxy)phenyl]-2-methoxybutane-1,4-diol

(1S,2S)-1-[3-(2-hydroxyethoxy)phenyl]-2-methoxybutane-1,4-diol (PubChem CID 23892783) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is (1S,2S)-1-[3-(2-hydroxyethoxy)phenyl]-2-methoxybutane-1,4-diol.

Molecular Properties

Compound Name(1S,2S)-1-[3-(2-hydroxyethoxy)phenyl]-2-methoxybutane-1,4-diol
PubChem CID23892783
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name(1S,2S)-1-[3-(2-hydroxyethoxy)phenyl]-2-methoxybutane-1,4-diol
SMILESCO[C@@H](CCO)[C@@H](O)c1cccc(OCCO)c1
InChIInChI=1S/C13H20O5/c1-17-12(5-6-14)13(16)10-3-2-4-11(9-10)18-8-7-15/h2-4,9,12-16H,5-8H2,1H3/t12-,13-/m0/s1
InChIKeyYVGIBLQETACAPF-STQMWFEESA-N
XLogP0.49
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-methoxyphenyl)butane-1,2,4-triol
CID 171871929
[(3S,4S)-4-hydroxy-4-[3-(2-hydroxyethoxy)phenyl]-3-methylbutyl] 2-sulfanylacetate
CID 23749966
(E,6S,7R)-7-hydroxy-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid
CID 23892782
4-amino-3-(3-propoxyphenyl)pentan-1-ol
CID 66092391
(1S,2S)-2-ethoxy-1-[4-(2-hydroxyethoxy)phenyl]butane-1,4-diol
CID 23976788
(1R,2R)-1-(3-chlorophenyl)-2-methoxypropane-1,3-diol
CID 124673100
6-(3-propan-2-ylphenoxy)hexan-1-ol
CID 103867881
1-(3-ethylphenyl)-2-methoxybutan-1-ol
CID 116710803
2-[2-[3-[(1S)-1-aminoethyl]phenoxy]ethoxy]ethanol
CID 63367420
(1R)-1-[3-(2-phenoxyethoxy)phenyl]ethanol
CID 63365536
1-(3-propoxyphenyl)pentan-1-ol
CID 65145757
3-amino-2-methyl-1-(3-propoxyphenyl)propan-1-ol
CID 65190715

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-[3-(2-hydroxyethoxy)phenyl]-2-methoxybutane-1,4-diol?
The IUPAC name of (1S,2S)-1-[3-(2-hydroxyethoxy)phenyl]-2-methoxybutane-1,4-diol (CID 23892783) is (1S,2S)-1-[3-(2-hydroxyethoxy)phenyl]-2-methoxybutane-1,4-diol.
What is the SMILES notation for (1S,2S)-1-[3-(2-hydroxyethoxy)phenyl]-2-methoxybutane-1,4-diol?
The canonical SMILES for (1S,2S)-1-[3-(2-hydroxyethoxy)phenyl]-2-methoxybutane-1,4-diol is CO[C@@H](CCO)[C@@H](O)c1cccc(OCCO)c1.
What is the InChIKey of (1S,2S)-1-[3-(2-hydroxyethoxy)phenyl]-2-methoxybutane-1,4-diol?
The InChIKey is YVGIBLQETACAPF-STQMWFEESA-N. The full InChI is InChI=1S/C13H20O5/c1-17-12(5-6-14)13(16)10-3-2-4-11(9-10)18-8-7-15/h2-4,9,12-16H,5-8H2,1H3/t12-,13-/m0/s1.
What are the key properties of (1S,2S)-1-[3-(2-hydroxyethoxy)phenyl]-2-methoxybutane-1,4-diol?
(1S,2S)-1-[3-(2-hydroxyethoxy)phenyl]-2-methoxybutane-1,4-diol has a molecular weight of 256.30 g/mol, XLogP of 0.49, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-[3-(2-hydroxyethoxy)phenyl]-2-methoxybutane-1,4-diol is sourced from PubChem (CID 23892783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).