methyl (3R)-4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methylbutanoate

C21H26O6 — CID 143847693

IUPACmethyl (3R)-4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methylbutanoate
SMILESCOC(=O)C(Cc1ccc(O)c(OC)c1)[C@H](C)Cc1ccc(O)c(OC)c1
InChIInChI=1S/C21H26O6/c1-13(9-14-5-7-17(22)19(11-14)25-2)16(21(24)27-4)10-15-6-8-18(23)20(12-15)26-3/h5-8,11-13,16,22-23H,9-10H2,1-4H3/t13-,16?/m1/s1
InChIKeyGQEKEBLQNWZGMS-JBZHPUCOSA-N
MW374.43 g/mol
LogP3.33
Rot. Bonds8

About methyl (3R)-4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methylbutanoate

methyl (3R)-4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methylbutanoate (PubChem CID 143847693) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is methyl (3R)-4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (3R)-4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methylbutanoate
PubChem CID143847693
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Namemethyl (3R)-4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methylbutanoate
SMILESCOC(=O)C(Cc1ccc(O)c(OC)c1)[C@H](C)Cc1ccc(O)c(OC)c1
InChIInChI=1S/C21H26O6/c1-13(9-14-5-7-17(22)19(11-14)25-2)16(21(24)27-4)10-15-6-8-18(23)20(12-15)26-3/h5-8,11-13,16,22-23H,9-10H2,1-4H3/t13-,16?/m1/s1
InChIKeyGQEKEBLQNWZGMS-JBZHPUCOSA-N
XLogP3.33
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2R,3S)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol
CID 11725068
methyl 4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate
CID 135228474
methyl (2R)-2-[(3,4-dihydroxyphenyl)methyl]-3-methylbutanoate
CID 70875448
4-[2-(hydroxyamino)propyl]-2-methoxyphenol
CID 45091599
dimethyl (2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methoxy]butanedioate
CID 171933866
methyl 4-(3,4-dimethoxyphenyl)-2-hydroxy-3-methylbutanoate
CID 66289003
4-(2-iodopropyl)-2-methoxyphenol
CID 89111818
methyl (2S)-2-amino-3-[4-hydroxy-3-(trideuteriomethoxy)phenyl]propanoate
CID 71750297
2-(4-hydroxy-3-methoxyphenyl)ethane-1,1-diol
CID 146954758
4-[4-(4-ethenyl-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol
CID 18716327
1-(4-hydroxy-3-methoxyphenyl)butane-2,3-diol
CID 71398900
3-(4-hydroxy-3-methoxyphenyl)-2-methoxypropanoic acid
CID 18443662

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methylbutanoate?
The IUPAC name of methyl (3R)-4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methylbutanoate (CID 143847693) is methyl (3R)-4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methylbutanoate.
What is the SMILES notation for methyl (3R)-4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methylbutanoate?
The canonical SMILES for methyl (3R)-4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methylbutanoate is COC(=O)C(Cc1ccc(O)c(OC)c1)[C@H](C)Cc1ccc(O)c(OC)c1.
What is the InChIKey of methyl (3R)-4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methylbutanoate?
The InChIKey is GQEKEBLQNWZGMS-JBZHPUCOSA-N. The full InChI is InChI=1S/C21H26O6/c1-13(9-14-5-7-17(22)19(11-14)25-2)16(21(24)27-4)10-15-6-8-18(23)20(12-15)26-3/h5-8,11-13,16,22-23H,9-10H2,1-4H3/t13-,16?/m1/s1.
What are the key properties of methyl (3R)-4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methylbutanoate?
methyl (3R)-4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methylbutanoate has a molecular weight of 374.43 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methylbutanoate is sourced from PubChem (CID 143847693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).