4-[[(3S,4R)-4-[(R)-hydroxy-(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2,6-dimethoxyphenol

C22H28O8 — CID 162985331

IUPAC4-[[(3S,4R)-4-[(R)-hydroxy-(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2,6-dimethoxyphenol
SMILESCOc1cc(C[C@@H]2COC[C@@H]2[C@@H](O)c2cc(OC)c(O)c(OC)c2)cc(OC)c1O
InChIInChI=1S/C22H28O8/c1-26-16-6-12(7-17(27-2)21(16)24)5-14-10-30-11-15(14)20(23)13-8-18(28-3)22(25)19(9-13)29-4/h6-9,14-15,20,23-25H,5,10-11H2,1-4H3/t14-,15+,20+/m1/s1
InChIKeyCOTCWLNCVLHGEY-SIFCLUCFSA-N
MW420.46 g/mol
LogP2.67
Rot. Bonds8

About 4-[[(3S,4R)-4-[(R)-hydroxy-(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2,6-dimethoxyphenol

4-[[(3S,4R)-4-[(R)-hydroxy-(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2,6-dimethoxyphenol (PubChem CID 162985331) has the molecular formula C22H28O8 and a molecular weight of 420.46 g/mol. Its IUPAC name is 4-[[(3S,4R)-4-[(R)-hydroxy-(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2,6-dimethoxyphenol.

Molecular Properties

Compound Name4-[[(3S,4R)-4-[(R)-hydroxy-(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2,6-dimethoxyphenol
PubChem CID162985331
Molecular FormulaC22H28O8
Molecular Weight420.46 g/mol
Exact Mass420.18
IUPAC Name4-[[(3S,4R)-4-[(R)-hydroxy-(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2,6-dimethoxyphenol
SMILESCOc1cc(C[C@@H]2COC[C@@H]2[C@@H](O)c2cc(OC)c(O)c(OC)c2)cc(OC)c1O
InChIInChI=1S/C22H28O8/c1-26-16-6-12(7-17(27-2)21(16)24)5-14-10-30-11-15(14)20(23)13-8-18(28-3)22(25)19(9-13)29-4/h6-9,14-15,20,23-25H,5,10-11H2,1-4H3/t14-,15+,20+/m1/s1
InChIKeyCOTCWLNCVLHGEY-SIFCLUCFSA-N
XLogP2.67
TPSA106.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[(3R,4R)-4-[(S)-hydroxy-(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2,6-dimethoxyphenol
CID 162985330
4-[[4-[(3,5-dimethoxyphenyl)-hydroxymethyl]oxolan-3-yl]methyl]benzene-1,2-diol
CID 163013049
(3R,4R)-3,4-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-2-one
CID 11633104
4-[[4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxybenzene-1,3-diol
CID 171905349
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] butanoate
CID 71712571
4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 163046461
2,6-dimethoxy-4-[1-[(3S,4R)-4-(pyridin-4-ylmethyl)oxolan-3-yl]imidazol-2-yl]phenol
CID 166612194
(R)-[4-[4-[(S)-hydroxy-[(2R)-oxiran-2-yl]methyl]-2,6-dimethoxyphenyl]-3,5-dimethoxyphenyl]-[(2S)-oxiran-2-yl]methanol
CID 163018998
2,6-dimethoxy-4-(2,2,5,5-tetramethylhexan-3-yl)phenol
CID 71103144
(1S,2S,3R,4S)-1,4-bis(4-hydroxy-3,5-dimethoxyphenyl)-2,3-bis(hydroxymethyl)butane-1,4-diol
CID 162905725
2,6-dimethoxy-4-[(4-propan-2-ylpiperazine-1,4-diium-1-yl)methyl]phenol
CID 4743097
4-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]-2,6-dimethoxyphenol
CID 171162312

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4R)-4-[(R)-hydroxy-(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2,6-dimethoxyphenol?
The IUPAC name of 4-[[(3S,4R)-4-[(R)-hydroxy-(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2,6-dimethoxyphenol (CID 162985331) is 4-[[(3S,4R)-4-[(R)-hydroxy-(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2,6-dimethoxyphenol.
What is the SMILES notation for 4-[[(3S,4R)-4-[(R)-hydroxy-(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2,6-dimethoxyphenol?
The canonical SMILES for 4-[[(3S,4R)-4-[(R)-hydroxy-(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2,6-dimethoxyphenol is COc1cc(C[C@@H]2COC[C@@H]2[C@@H](O)c2cc(OC)c(O)c(OC)c2)cc(OC)c1O.
What is the InChIKey of 4-[[(3S,4R)-4-[(R)-hydroxy-(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2,6-dimethoxyphenol?
The InChIKey is COTCWLNCVLHGEY-SIFCLUCFSA-N. The full InChI is InChI=1S/C22H28O8/c1-26-16-6-12(7-17(27-2)21(16)24)5-14-10-30-11-15(14)20(23)13-8-18(28-3)22(25)19(9-13)29-4/h6-9,14-15,20,23-25H,5,10-11H2,1-4H3/t14-,15+,20+/m1/s1.
What are the key properties of 4-[[(3S,4R)-4-[(R)-hydroxy-(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2,6-dimethoxyphenol?
4-[[(3S,4R)-4-[(R)-hydroxy-(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2,6-dimethoxyphenol has a molecular weight of 420.46 g/mol, XLogP of 2.67, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,4R)-4-[(R)-hydroxy-(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2,6-dimethoxyphenol is sourced from PubChem (CID 162985331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).