(2S,3S)-3-butoxy-3-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol

C14H22O5 — CID 177399566

IUPAC(2S,3S)-3-butoxy-3-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol
SMILESCCCCO[C@@H](c1ccc(O)c(OC)c1)[C@@H](O)CO
InChIInChI=1S/C14H22O5/c1-3-4-7-19-14(12(17)9-15)10-5-6-11(16)13(8-10)18-2/h5-6,8,12,14-17H,3-4,7,9H2,1-2H3/t12-,14-/m0/s1
InChIKeyPMIMIAAVHDZAAF-JSGCOSHPSA-N
MW270.32 g/mol
LogP1.61
Rot. Bonds8

About (2S,3S)-3-butoxy-3-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol

(2S,3S)-3-butoxy-3-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol (PubChem CID 177399566) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is (2S,3S)-3-butoxy-3-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol.

Molecular Properties

Compound Name(2S,3S)-3-butoxy-3-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol
PubChem CID177399566
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name(2S,3S)-3-butoxy-3-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol
SMILESCCCCO[C@@H](c1ccc(O)c(OC)c1)[C@@H](O)CO
InChIInChI=1S/C14H22O5/c1-3-4-7-19-14(12(17)9-15)10-5-6-11(16)13(8-10)18-2/h5-6,8,12,14-17H,3-4,7,9H2,1-2H3/t12-,14-/m0/s1
InChIKeyPMIMIAAVHDZAAF-JSGCOSHPSA-N
XLogP1.61
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,3S)-3-butoxy-3-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-butoxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-methoxyphenol
CID 90101577
4-(1-hydroxyheptyl)-2-methoxyphenol
CID 14035097
[(2S,3R)-2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-3-methoxypropyl] tetracosanoate
CID 162867645
4-hexan-2-yl-2-methoxyphenol
CID 10285881
2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propane-1-sulfonic acid
CID 132514551
(2R,3R,4S,5S,6R)-2-[(1S,2R)-2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162867745
(2R,3R,4S,5S,6R)-2-[(1R,2S)-2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162867744
4-[(1R)-1-aminopentyl]-2-methoxyphenol;hydrochloride
CID 171203083
4-butoxy-2-methoxyphenol
CID 53249740
(1R)-1,2-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 56838657
propyl 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate
CID 54017082
(1S,2S)-2-[4-[(1S,2R)-1-ethoxy-3-hydroxy-2-(4-hydroxy-3-methoxyphenyl)propyl]-2-methoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 134138216

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-butoxy-3-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol?
The IUPAC name of (2S,3S)-3-butoxy-3-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol (CID 177399566) is (2S,3S)-3-butoxy-3-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol.
What is the SMILES notation for (2S,3S)-3-butoxy-3-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol?
The canonical SMILES for (2S,3S)-3-butoxy-3-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol is CCCCO[C@@H](c1ccc(O)c(OC)c1)[C@@H](O)CO.
What is the InChIKey of (2S,3S)-3-butoxy-3-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol?
The InChIKey is PMIMIAAVHDZAAF-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H22O5/c1-3-4-7-19-14(12(17)9-15)10-5-6-11(16)13(8-10)18-2/h5-6,8,12,14-17H,3-4,7,9H2,1-2H3/t12-,14-/m0/s1.
What are the key properties of (2S,3S)-3-butoxy-3-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol?
(2S,3S)-3-butoxy-3-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol has a molecular weight of 270.32 g/mol, XLogP of 1.61, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-butoxy-3-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol is sourced from PubChem (CID 177399566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).