(2S)-4-(3,4-dimethoxyphenyl)but-3-ene-1,2-diol

C12H16O4 — CID 162958577

IUPAC(2S)-4-(3,4-dimethoxyphenyl)but-3-ene-1,2-diol
SMILESCOc1ccc(C=C[C@H](O)CO)cc1OC
InChIInChI=1S/C12H16O4/c1-15-11-6-4-9(7-12(11)16-2)3-5-10(14)8-13/h3-7,10,13-14H,8H2,1-2H3/t10-/m0/s1
InChIKeyLFOKKKFXPSWWMO-JTQLQIEISA-N
MW224.26 g/mol
LogP1.07
Rot. Bonds5

About (2S)-4-(3,4-dimethoxyphenyl)but-3-ene-1,2-diol

(2S)-4-(3,4-dimethoxyphenyl)but-3-ene-1,2-diol (PubChem CID 162958577) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (2S)-4-(3,4-dimethoxyphenyl)but-3-ene-1,2-diol.

Molecular Properties

Compound Name(2S)-4-(3,4-dimethoxyphenyl)but-3-ene-1,2-diol
PubChem CID162958577
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(2S)-4-(3,4-dimethoxyphenyl)but-3-ene-1,2-diol
SMILESCOc1ccc(C=C[C@H](O)CO)cc1OC
InChIInChI=1S/C12H16O4/c1-15-11-6-4-9(7-12(11)16-2)3-5-10(14)8-13/h3-7,10,13-14H,8H2,1-2H3/t10-/m0/s1
InChIKeyLFOKKKFXPSWWMO-JTQLQIEISA-N
XLogP1.07
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(E,1S)-1-amino-3-(3,4-dimethoxyphenyl)prop-2-en-1-ol
CID 124638889
1-cyclopropyl-3-(3,4-dimethoxyphenyl)prop-2-en-1-ol
CID 174881612
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-diol
CID 11793638
(1R,2R)-1-(3,4-dimethoxyphenyl)-2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]propane-1,3-diol
CID 14123326
3-[2-methoxy-4-[(Z)-prop-1-enyl]phenoxy]propane-1,2-diol
CID 20839076
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
4-[3-[4-(3,4-dimethoxyphenyl)but-3-enoxy]but-1-enyl]-1,2-dimethoxybenzene
CID 75041513
1,2-dimethoxy-4-(2-methylprop-1-enyl)benzene
CID 15353455
4-ethenyl-1,2-dimethoxybenzene
CID 159733418
4-[(E)-3-hydroxybut-1-enyl]-2-methoxyphenol
CID 102548714
7-(3,4-dimethoxyphenyl)hept-6-ene-2,5-dione
CID 68770825
1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;4-[5-(3,4-dimethoxyphenyl)-3-ethoxypenta-1,4-dienyl]-1,2-dimethoxybenzene;perchlorate
CID 159583877

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3,4-dimethoxyphenyl)but-3-ene-1,2-diol?
The IUPAC name of (2S)-4-(3,4-dimethoxyphenyl)but-3-ene-1,2-diol (CID 162958577) is (2S)-4-(3,4-dimethoxyphenyl)but-3-ene-1,2-diol.
What is the SMILES notation for (2S)-4-(3,4-dimethoxyphenyl)but-3-ene-1,2-diol?
The canonical SMILES for (2S)-4-(3,4-dimethoxyphenyl)but-3-ene-1,2-diol is COc1ccc(C=C[C@H](O)CO)cc1OC.
What is the InChIKey of (2S)-4-(3,4-dimethoxyphenyl)but-3-ene-1,2-diol?
The InChIKey is LFOKKKFXPSWWMO-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16O4/c1-15-11-6-4-9(7-12(11)16-2)3-5-10(14)8-13/h3-7,10,13-14H,8H2,1-2H3/t10-/m0/s1.
What are the key properties of (2S)-4-(3,4-dimethoxyphenyl)but-3-ene-1,2-diol?
(2S)-4-(3,4-dimethoxyphenyl)but-3-ene-1,2-diol has a molecular weight of 224.26 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3,4-dimethoxyphenyl)but-3-ene-1,2-diol is sourced from PubChem (CID 162958577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).