4-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-7-methyl-1,3-dioxepane-5,6-diol

C26H36O11 — CID 123471196

IUPAC4-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-7-methyl-1,3-dioxepane-5,6-diol
SMILESCOc1cc(CCCO)ccc1OC(CO)C(O)c1ccc(OC2OCOC(C)C(O)C2O)c(OC)c1
InChIInChI=1S/C26H36O11/c1-15-23(29)25(31)26(35-14-34-15)37-19-9-7-17(12-21(19)33-3)24(30)22(13-28)36-18-8-6-16(5-4-10-27)11-20(18)32-2/h6-9,11-12,15,22-31H,4-5,10,13-14H2,1-3H3
InChIKeyRQSDICJALKFRBN-UHFFFAOYSA-N
MW524.56 g/mol
LogP0.92
Rot. Bonds12

About 4-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-7-methyl-1,3-dioxepane-5,6-diol

4-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-7-methyl-1,3-dioxepane-5,6-diol (PubChem CID 123471196) has the molecular formula C26H36O11 and a molecular weight of 524.56 g/mol. Its IUPAC name is 4-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-7-methyl-1,3-dioxepane-5,6-diol.

Molecular Properties

Compound Name4-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-7-methyl-1,3-dioxepane-5,6-diol
PubChem CID123471196
Molecular FormulaC26H36O11
Molecular Weight524.56 g/mol
Exact Mass524.23
IUPAC Name4-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-7-methyl-1,3-dioxepane-5,6-diol
SMILESCOc1cc(CCCO)ccc1OC(CO)C(O)c1ccc(OC2OCOC(C)C(O)C2O)c(OC)c1
InChIInChI=1S/C26H36O11/c1-15-23(29)25(31)26(35-14-34-15)37-19-9-7-17(12-21(19)33-3)24(30)22(13-28)36-18-8-6-16(5-4-10-27)11-20(18)32-2/h6-9,11-12,15,22-31H,4-5,10,13-14H2,1-3H3
InChIKeyRQSDICJALKFRBN-UHFFFAOYSA-N
XLogP0.92
TPSA156.53 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.56
LogP ≤ 50.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Related Compounds

(2S,3R,4R,5R,6S)-2-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol
CID 57328303
3-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol
CID 87688162
(2S,3R,4S,5R)-2-[4-[(1R,2R)-1,3-dihydroxy-2-[2-hydroxy-4-(3-hydroxypropyl)phenoxy]propyl]-2-methoxyphenoxy]oxane-3,4,5-triol
CID 163075845
(2S,3R,4S,5S,6R)-2-[4-[(1S,2R)-1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162944317
(2S,3S,4R,5R,6S)-2-[3-[4-[(1S,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124905257
(2R,3R,4R,5S,6S)-2-[3-[4-[(1S,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162886477
(1R,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methylphenoxy]propane-1,3-diol
CID 163017391
1-[4-[(4-hydroxy-2,7-dioxabicyclo[4.1.0]hept-5-en-3-yl)oxy]-3-methoxyphenyl]-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol
CID 87688160
(2R,3R,4R,5R,6S)-2-[3-[4-(1,3-dihydroxypropan-2-yloxy)-3-methoxyphenyl]propoxy]-6-methyloxane-3,4,5-triol
CID 15098565
(1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)phenoxy]propane-1,3-diol
CID 162964264
(1S,2R)-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol
CID 162917938
(2S,3R,4R,5R,6S)-2-[3-[4-[(1R,2R)-1,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl]oxyphenyl]propoxy]-6-methyloxane-3,4,5-triol
CID 162826788

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-7-methyl-1,3-dioxepane-5,6-diol?
The IUPAC name of 4-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-7-methyl-1,3-dioxepane-5,6-diol (CID 123471196) is 4-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-7-methyl-1,3-dioxepane-5,6-diol.
What is the SMILES notation for 4-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-7-methyl-1,3-dioxepane-5,6-diol?
The canonical SMILES for 4-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-7-methyl-1,3-dioxepane-5,6-diol is COc1cc(CCCO)ccc1OC(CO)C(O)c1ccc(OC2OCOC(C)C(O)C2O)c(OC)c1.
What is the InChIKey of 4-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-7-methyl-1,3-dioxepane-5,6-diol?
The InChIKey is RQSDICJALKFRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O11/c1-15-23(29)25(31)26(35-14-34-15)37-19-9-7-17(12-21(19)33-3)24(30)22(13-28)36-18-8-6-16(5-4-10-27)11-20(18)32-2/h6-9,11-12,15,22-31H,4-5,10,13-14H2,1-3H3.
What are the key properties of 4-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-7-methyl-1,3-dioxepane-5,6-diol?
4-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-7-methyl-1,3-dioxepane-5,6-diol has a molecular weight of 524.56 g/mol, XLogP of 0.92, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-7-methyl-1,3-dioxepane-5,6-diol is sourced from PubChem (CID 123471196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).