(1R,3S)-1-(4-methoxyphenyl)butane-1,3-diol

C11H16O3 — CID 101493823

IUPAC(1R,3S)-1-(4-methoxyphenyl)butane-1,3-diol
SMILESCOc1ccc([C@H](O)C[C@H](C)O)cc1
InChIInChI=1S/C11H16O3/c1-8(12)7-11(13)9-3-5-10(14-2)6-4-9/h3-6,8,11-13H,7H2,1-2H3/t8-,11+/m0/s1
InChIKeyWNHFMTJUXRMQLX-GZMMTYOYSA-N
MW196.25 g/mol
LogP1.50
Rot. Bonds4

About (1R,3S)-1-(4-methoxyphenyl)butane-1,3-diol

(1R,3S)-1-(4-methoxyphenyl)butane-1,3-diol (PubChem CID 101493823) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (1R,3S)-1-(4-methoxyphenyl)butane-1,3-diol.

Molecular Properties

Compound Name(1R,3S)-1-(4-methoxyphenyl)butane-1,3-diol
PubChem CID101493823
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(1R,3S)-1-(4-methoxyphenyl)butane-1,3-diol
SMILESCOc1ccc([C@H](O)C[C@H](C)O)cc1
InChIInChI=1S/C11H16O3/c1-8(12)7-11(13)9-3-5-10(14-2)6-4-9/h3-6,8,11-13H,7H2,1-2H3/t8-,11+/m0/s1
InChIKeyWNHFMTJUXRMQLX-GZMMTYOYSA-N
XLogP1.50
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-(4-methoxyphenyl)butan-1-ol
CID 81462602
1-(4-methoxyphenyl)-3,5-dimethylhexan-1-ol
CID 114200447
(1R)-3,3-dimethoxy-1-(4-methoxyphenyl)propan-1-ol
CID 11572126
1-(4-methoxyphenyl)-3,4,4-trimethylpentan-1-ol
CID 63832253
3-ethyl-1-(4-methoxyphenyl)pentan-1-ol
CID 82920608
1-(4-methoxyphenyl)(213C)ethane-1,2-diol
CID 101170566
1-(4-methoxyphenyl)-4-methylpentan-1-ol
CID 61101415
(1S,3R)-3-amino-1-(4-methoxyphenyl)butane-1,4-diol
CID 121237727
2-chloro-1-(4-methoxyphenyl)ethanol
CID 12862876
(1S,3R)-1-(4-methylphenyl)butane-1,3-diol
CID 101168301
(1R,3S)-3-amino-4,4,4-trifluoro-1-(4-methoxyphenyl)butan-1-ol
CID 171236930
1-(4-methoxyphenyl)pentan-1-ol
CID 10176510

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1-(4-methoxyphenyl)butane-1,3-diol?
The IUPAC name of (1R,3S)-1-(4-methoxyphenyl)butane-1,3-diol (CID 101493823) is (1R,3S)-1-(4-methoxyphenyl)butane-1,3-diol.
What is the SMILES notation for (1R,3S)-1-(4-methoxyphenyl)butane-1,3-diol?
The canonical SMILES for (1R,3S)-1-(4-methoxyphenyl)butane-1,3-diol is COc1ccc([C@H](O)C[C@H](C)O)cc1.
What is the InChIKey of (1R,3S)-1-(4-methoxyphenyl)butane-1,3-diol?
The InChIKey is WNHFMTJUXRMQLX-GZMMTYOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-8(12)7-11(13)9-3-5-10(14-2)6-4-9/h3-6,8,11-13H,7H2,1-2H3/t8-,11+/m0/s1.
What are the key properties of (1R,3S)-1-(4-methoxyphenyl)butane-1,3-diol?
(1R,3S)-1-(4-methoxyphenyl)butane-1,3-diol has a molecular weight of 196.25 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-1-(4-methoxyphenyl)butane-1,3-diol is sourced from PubChem (CID 101493823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).