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

C37H44O14 — CID 132938044

IUPAC2-[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
SMILESCOc1cc(C(O)C(CO)Oc2ccc(C(O)C(CO)Oc3ccc(C(O)C(CO)Oc4ccccc4OC)cc3OC)cc2OC)ccc1O
InChIInChI=1S/C37H44O14/c1-45-25-7-5-6-8-26(25)49-32(18-38)36(43)22-10-13-28(30(16-22)47-3)51-34(20-40)37(44)23-11-14-27(31(17-23)48-4)50-33(19-39)35(42)21-9-12-24(41)29(15-21)46-2/h5-17,32-44H,18-20H2,1-4H3
InChIKeyOKIXCGIVPDPQLO-UHFFFAOYSA-N
MW712.75 g/mol
LogP2.85
Rot. Bonds19

About 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

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 (PubChem CID 132938044) has the molecular formula C37H44O14 and a molecular weight of 712.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID132938044
Molecular FormulaC37H44O14
Molecular Weight712.75 g/mol
Exact Mass712.27
IUPAC Name2-[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
SMILESCOc1cc(C(O)C(CO)Oc2ccc(C(O)C(CO)Oc3ccc(C(O)C(CO)Oc4ccccc4OC)cc3OC)cc2OC)ccc1O
InChIInChI=1S/C37H44O14/c1-45-25-7-5-6-8-26(25)49-32(18-38)36(43)22-10-13-28(30(16-22)47-3)51-34(20-40)37(44)23-11-14-27(31(17-23)48-4)50-33(19-39)35(42)21-9-12-24(41)29(15-21)46-2/h5-17,32-44H,18-20H2,1-4H3
InChIKeyOKIXCGIVPDPQLO-UHFFFAOYSA-N
XLogP2.85
TPSA206.22 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.75
LogP ≤ 52.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Related Compounds

(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
(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
(1R,2S)-1-(4-hydroxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol
CID 124630432
4-[(1S,2R)-1-hydroxy-2-(2-methoxyphenoxy)propyl]-2-methoxyphenol
CID 744362
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
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
(1R,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methylphenoxy]propane-1,3-diol
CID 163017391
(1R)-1,2-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 56838657
(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
(1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-[10-(hydroxymethyl)-6,13-dimethoxy-4,15-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-9-yl]-2-methoxyphenoxy]propane-1,3-diol
CID 102033411

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C(O)C(CO)Oc2ccc(C(O)C(CO)Oc3ccc(C(O)C(CO)Oc4ccccc4OC)cc3OC)cc2OC)ccc1O.
What is the InChIKey of 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?
The InChIKey is OKIXCGIVPDPQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44O14/c1-45-25-7-5-6-8-26(25)49-32(18-38)36(43)22-10-13-28(30(16-22)47-3)51-34(20-40)37(44)23-11-14-27(31(17-23)48-4)50-33(19-39)35(42)21-9-12-24(41)29(15-21)46-2/h5-17,32-44H,18-20H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 712.75 g/mol, XLogP of 2.85, 19 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 132938044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).