2-[4-[3-hydroxy-1-[4-(3-hydroxypropyl)-2-methoxyphenoxy]prop-1-enyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C26H34O11 — CID 162807024

IUPAC2-[4-[3-hydroxy-1-[4-(3-hydroxypropyl)-2-methoxyphenoxy]prop-1-enyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(CCCO)ccc1OC(=CCO)c1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1
InChIInChI=1S/C26H34O11/c1-33-20-12-15(4-3-10-27)5-7-18(20)35-17(9-11-28)16-6-8-19(21(13-16)34-2)36-26-25(32)24(31)23(30)22(14-29)37-26/h5-9,12-13,22-32H,3-4,10-11,14H2,1-2H3
InChIKeyKOQVMAQWQWQGPU-UHFFFAOYSA-N
MW522.55 g/mol
LogP0.22
Rot. Bonds12

About 2-[4-[3-hydroxy-1-[4-(3-hydroxypropyl)-2-methoxyphenoxy]prop-1-enyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[4-[3-hydroxy-1-[4-(3-hydroxypropyl)-2-methoxyphenoxy]prop-1-enyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162807024) has the molecular formula C26H34O11 and a molecular weight of 522.55 g/mol. Its IUPAC name is 2-[4-[3-hydroxy-1-[4-(3-hydroxypropyl)-2-methoxyphenoxy]prop-1-enyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[4-[3-hydroxy-1-[4-(3-hydroxypropyl)-2-methoxyphenoxy]prop-1-enyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID162807024
Molecular FormulaC26H34O11
Molecular Weight522.55 g/mol
Exact Mass522.21
IUPAC Name2-[4-[3-hydroxy-1-[4-(3-hydroxypropyl)-2-methoxyphenoxy]prop-1-enyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(CCCO)ccc1OC(=CCO)c1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1
InChIInChI=1S/C26H34O11/c1-33-20-12-15(4-3-10-27)5-7-18(20)35-17(9-11-28)16-6-8-19(21(13-16)34-2)36-26-25(32)24(31)23(30)22(14-29)37-26/h5-9,12-13,22-32H,3-4,10-11,14H2,1-2H3
InChIKeyKOQVMAQWQWQGPU-UHFFFAOYSA-N
XLogP0.22
TPSA167.53 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500522.55
LogP ≤ 50.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-hydroxyethyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 74124623
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxy-4-propylphenoxy)oxane-3,4,5-triol
CID 46186820
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-methoxy-4-[3-[2,3,4-trimethoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propyl]phenoxy]oxane-3,4,5-triol
CID 11050661
2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 69086659
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 71254851
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 14132337
1-[3-methoxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 67742033
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-2-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol
CID 98277435
(3S,4S)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70943555
(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
1-[3-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 928796
ethyl 3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoate
CID 163184187

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-hydroxy-1-[4-(3-hydroxypropyl)-2-methoxyphenoxy]prop-1-enyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[4-[3-hydroxy-1-[4-(3-hydroxypropyl)-2-methoxyphenoxy]prop-1-enyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162807024) is 2-[4-[3-hydroxy-1-[4-(3-hydroxypropyl)-2-methoxyphenoxy]prop-1-enyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[4-[3-hydroxy-1-[4-(3-hydroxypropyl)-2-methoxyphenoxy]prop-1-enyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[4-[3-hydroxy-1-[4-(3-hydroxypropyl)-2-methoxyphenoxy]prop-1-enyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1cc(CCCO)ccc1OC(=CCO)c1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1.
What is the InChIKey of 2-[4-[3-hydroxy-1-[4-(3-hydroxypropyl)-2-methoxyphenoxy]prop-1-enyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is KOQVMAQWQWQGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O11/c1-33-20-12-15(4-3-10-27)5-7-18(20)35-17(9-11-28)16-6-8-19(21(13-16)34-2)36-26-25(32)24(31)23(30)22(14-29)37-26/h5-9,12-13,22-32H,3-4,10-11,14H2,1-2H3.
What are the key properties of 2-[4-[3-hydroxy-1-[4-(3-hydroxypropyl)-2-methoxyphenoxy]prop-1-enyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[4-[3-hydroxy-1-[4-(3-hydroxypropyl)-2-methoxyphenoxy]prop-1-enyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 522.55 g/mol, XLogP of 0.22, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-hydroxy-1-[4-(3-hydroxypropyl)-2-methoxyphenoxy]prop-1-enyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162807024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).