4-[(2S)-3-hydroxy-2-[(1S,2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-methoxypropan-2-yl]oxypropyl]-2,6-dimethoxyphenol

C22H30O9 — CID 163099333

IUPAC4-[(2S)-3-hydroxy-2-[(1S,2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-methoxypropan-2-yl]oxypropyl]-2,6-dimethoxyphenol
SMILESCOc1cc([C@H](OC)[C@H](CO)O[C@H](CO)Cc2cc(OC)c(O)c(OC)c2)ccc1O
InChIInChI=1S/C22H30O9/c1-27-17-10-14(5-6-16(17)25)22(30-4)20(12-24)31-15(11-23)7-13-8-18(28-2)21(26)19(9-13)29-3/h5-6,8-10,15,20,22-26H,7,11-12H2,1-4H3/t15-,20-,22-/m0/s1
InChIKeyGGSRTZBCYWZKCQ-LVWPNOBMSA-N
MW438.47 g/mol
LogP1.79
Rot. Bonds12

About 4-[(2S)-3-hydroxy-2-[(1S,2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-methoxypropan-2-yl]oxypropyl]-2,6-dimethoxyphenol

4-[(2S)-3-hydroxy-2-[(1S,2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-methoxypropan-2-yl]oxypropyl]-2,6-dimethoxyphenol (PubChem CID 163099333) has the molecular formula C22H30O9 and a molecular weight of 438.47 g/mol. Its IUPAC name is 4-[(2S)-3-hydroxy-2-[(1S,2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-methoxypropan-2-yl]oxypropyl]-2,6-dimethoxyphenol.

Molecular Properties

Compound Name4-[(2S)-3-hydroxy-2-[(1S,2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-methoxypropan-2-yl]oxypropyl]-2,6-dimethoxyphenol
PubChem CID163099333
Molecular FormulaC22H30O9
Molecular Weight438.47 g/mol
Exact Mass438.19
IUPAC Name4-[(2S)-3-hydroxy-2-[(1S,2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-methoxypropan-2-yl]oxypropyl]-2,6-dimethoxyphenol
SMILESCOc1cc([C@H](OC)[C@H](CO)O[C@H](CO)Cc2cc(OC)c(O)c(OC)c2)ccc1O
InChIInChI=1S/C22H30O9/c1-27-17-10-14(5-6-16(17)25)22(30-4)20(12-24)31-15(11-23)7-13-8-18(28-2)21(26)19(9-13)29-3/h5-6,8-10,15,20,22-26H,7,11-12H2,1-4H3/t15-,20-,22-/m0/s1
InChIKeyGGSRTZBCYWZKCQ-LVWPNOBMSA-N
XLogP1.79
TPSA127.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[(2S)-3-hydroxy-2-[(1S,2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-methoxypropan-2-yl]oxypropyl]-2,6-dimethoxyphenol 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

(1S,2R)-2-[4-[(2S)-2,3-dihydroxypropyl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 163186315
2-[4-(2,3-dihydroxypropyl)-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 162997031
4-[(1S,2S)-1-ethoxy-3-hydroxy-1-[4-[(1S,2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-methoxypropan-2-yl]oxy-3-methoxyphenyl]propan-2-yl]-2-methoxyphenol
CID 134142160
2-methoxy-4-[1-methoxy-2-(2-methoxy-4-propylphenoxy)propyl]phenol
CID 15098594
5-[4-(4-hydroxy-3-methoxyphenyl)-3-methylbutan-2-yl]-3-methoxybenzene-1,2-diol
CID 76535667
(1R)-1,2-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 56838657
(1S,2R,3R)-1-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol;methanol
CID 139195573
(2R)-3-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)propan-1-one
CID 163102563
4-(2-iodopropyl)-2-methoxyphenol
CID 89111818
2-[(2R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-6-methoxy-4-propylphenol
CID 163016012
2-[4-[2-[4-[1,3-dihydroxy-2-(2-methoxyphenoxy)propyl]-2-methoxyphenoxy]-1,3-dihydroxypropyl]-2-methoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 132938044
2-(4-hydroxy-3-methoxyphenyl)ethane-1,1-diol
CID 146954758

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-hydroxy-2-[(1S,2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-methoxypropan-2-yl]oxypropyl]-2,6-dimethoxyphenol?
The IUPAC name of 4-[(2S)-3-hydroxy-2-[(1S,2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-methoxypropan-2-yl]oxypropyl]-2,6-dimethoxyphenol (CID 163099333) is 4-[(2S)-3-hydroxy-2-[(1S,2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-methoxypropan-2-yl]oxypropyl]-2,6-dimethoxyphenol.
What is the SMILES notation for 4-[(2S)-3-hydroxy-2-[(1S,2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-methoxypropan-2-yl]oxypropyl]-2,6-dimethoxyphenol?
The canonical SMILES for 4-[(2S)-3-hydroxy-2-[(1S,2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-methoxypropan-2-yl]oxypropyl]-2,6-dimethoxyphenol is COc1cc([C@H](OC)[C@H](CO)O[C@H](CO)Cc2cc(OC)c(O)c(OC)c2)ccc1O.
What is the InChIKey of 4-[(2S)-3-hydroxy-2-[(1S,2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-methoxypropan-2-yl]oxypropyl]-2,6-dimethoxyphenol?
The InChIKey is GGSRTZBCYWZKCQ-LVWPNOBMSA-N. The full InChI is InChI=1S/C22H30O9/c1-27-17-10-14(5-6-16(17)25)22(30-4)20(12-24)31-15(11-23)7-13-8-18(28-2)21(26)19(9-13)29-3/h5-6,8-10,15,20,22-26H,7,11-12H2,1-4H3/t15-,20-,22-/m0/s1.
What are the key properties of 4-[(2S)-3-hydroxy-2-[(1S,2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-methoxypropan-2-yl]oxypropyl]-2,6-dimethoxyphenol?
4-[(2S)-3-hydroxy-2-[(1S,2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-methoxypropan-2-yl]oxypropyl]-2,6-dimethoxyphenol has a molecular weight of 438.47 g/mol, XLogP of 1.79, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-hydroxy-2-[(1S,2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-methoxypropan-2-yl]oxypropyl]-2,6-dimethoxyphenol is sourced from PubChem (CID 163099333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).