(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

C29H36O10 — CID 134138216

IUPAC(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
SMILESCCO[C@H](c1ccc(O[C@@H](CO)[C@@H](O)c2ccc(O)c(OC)c2)c(OC)c1)[C@@H](CO)c1ccc(O)c(OC)c1
InChIInChI=1S/C29H36O10/c1-5-38-29(20(15-30)17-6-9-21(32)24(12-17)35-2)19-8-11-23(26(14-19)37-4)39-27(16-31)28(34)18-7-10-22(33)25(13-18)36-3/h6-14,20,27-34H,5,15-16H2,1-4H3/t20-,27-,28-,29+/m0/s1
InChIKeyYSULILOUQMSCEI-AZXLMRQASA-N
MW544.60 g/mol
LogP3.45
Rot. Bonds14

About (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

(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 (PubChem CID 134138216) has the molecular formula C29H36O10 and a molecular weight of 544.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134138216
Molecular FormulaC29H36O10
Molecular Weight544.60 g/mol
Exact Mass544.23
IUPAC Name(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
SMILESCCO[C@H](c1ccc(O[C@@H](CO)[C@@H](O)c2ccc(O)c(OC)c2)c(OC)c1)[C@@H](CO)c1ccc(O)c(OC)c1
InChIInChI=1S/C29H36O10/c1-5-38-29(20(15-30)17-6-9-21(32)24(12-17)35-2)19-8-11-23(26(14-19)37-4)39-27(16-31)28(34)18-7-10-22(33)25(13-18)36-3/h6-14,20,27-34H,5,15-16H2,1-4H3/t20-,27-,28-,29+/m0/s1
InChIKeyYSULILOUQMSCEI-AZXLMRQASA-N
XLogP3.45
TPSA147.30 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.60
LogP ≤ 53.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

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-[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
(1S,2R)-2-[4-[(1S,2R)-2-[4-[(1S,2R)-2-[4-(1,3-dihydroxypropyl)-2-methoxyphenoxy]-1,3-dihydroxypropyl]-2-methoxyphenoxy]-1,3-dihydroxypropyl]-2-methoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 10557230
(1R)-1,2-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 56838657
3-[4-[(1S,2R)-2-ethoxy-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-3-methoxyphenyl]prop-2-enal
CID 162934985
4-[1,3-dihydroxy-2-[4-[4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]propyl]benzene-1,2-diol
CID 163702923
(1R,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methylphenoxy]propane-1,3-diol
CID 163017391
methyl 3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate
CID 73076228
2-(3,5-dichlorophenoxy)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 102053672
2-[5-hydroxy-2-[3-hydroxy-2-methoxy-1-(2-methoxy-4-propylphenoxy)propyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 129126121
4-[(2R,3R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)butan-2-yl]oxy-3-methoxybenzaldehyde
CID 163996299
(1S,2R)-1,2-bis(4-hydroxy-3-methoxyphenyl)butane-1,4-diol
CID 10664426

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCO[C@H](c1ccc(O[C@@H](CO)[C@@H](O)c2ccc(O)c(OC)c2)c(OC)c1)[C@@H](CO)c1ccc(O)c(OC)c1.
What is the InChIKey of (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?
The InChIKey is YSULILOUQMSCEI-AZXLMRQASA-N. The full InChI is InChI=1S/C29H36O10/c1-5-38-29(20(15-30)17-6-9-21(32)24(12-17)35-2)19-8-11-23(26(14-19)37-4)39-27(16-31)28(34)18-7-10-22(33)25(13-18)36-3/h6-14,20,27-34H,5,15-16H2,1-4H3/t20-,27-,28-,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 544.60 g/mol, XLogP of 3.45, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134138216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).