2-[4-[1-hydroxy-2-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C27H36O12 — CID 163075967

IUPAC2-[4-[1-hydroxy-2-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(C(O)C(C)Oc2c(OC)cc(C=CCO)cc2OC)ccc1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C27H36O12/c1-14(37-26-19(35-3)10-15(6-5-9-28)11-20(26)36-4)22(30)16-7-8-17(18(12-16)34-2)38-27-25(33)24(32)23(31)21(13-29)39-27/h5-8,10-12,14,21-25,27-33H,9,13H2,1-4H3
InChIKeyVKDLTOBGLOHARO-UHFFFAOYSA-N
MW552.57 g/mol
LogP0.40
Rot. Bonds12

About 2-[4-[1-hydroxy-2-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[4-[1-hydroxy-2-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163075967) has the molecular formula C27H36O12 and a molecular weight of 552.57 g/mol. Its IUPAC name is 2-[4-[1-hydroxy-2-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[4-[1-hydroxy-2-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID163075967
Molecular FormulaC27H36O12
Molecular Weight552.57 g/mol
Exact Mass552.22
IUPAC Name2-[4-[1-hydroxy-2-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(C(O)C(C)Oc2c(OC)cc(C=CCO)cc2OC)ccc1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C27H36O12/c1-14(37-26-19(35-3)10-15(6-5-9-28)11-20(26)36-4)22(30)16-7-8-17(18(12-16)34-2)38-27-25(33)24(32)23(31)21(13-29)39-27/h5-8,10-12,14,21-25,27-33H,9,13H2,1-4H3
InChIKeyVKDLTOBGLOHARO-UHFFFAOYSA-N
XLogP0.40
TPSA176.76 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500552.57
LogP ≤ 50.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Related Compounds

(2S,3R,4S,5S,6R)-2-[4-[(1R,2R)-1-hydroxy-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]propyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163190705
(1R,2S)-1-(3,4-dimethoxyphenyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]propan-1-ol
CID 14018340
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol
CID 10427460
(2R,3R,4S,5S,6R)-2-[(2R,3S)-3-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163188533
(2S,3R,4S,5S,6R)-2-[2-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-[(Z)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 177475482
2-[3-[4-[1,3-dihydroxy-1-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163045942
(1R,2R)-2-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol
CID 162926503
2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol
CID 14018328
(2S,3R,4S,5S,6R)-2-[4-[(1S,2R)-2-[4-[(2S,3S,4S,5R)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy]-1-hydroxypropyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101023251
2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 85192455
(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
2-(hydroxymethyl)-6-[4-[3-[6-(3-hydroxyprop-1-enyl)-2,4-dimethoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-1-enyl]-2,6-dimethoxyphenoxy]oxane-3,4,5-triol
CID 73157310

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-hydroxy-2-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[4-[1-hydroxy-2-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163075967) is 2-[4-[1-hydroxy-2-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[4-[1-hydroxy-2-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[4-[1-hydroxy-2-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1cc(C(O)C(C)Oc2c(OC)cc(C=CCO)cc2OC)ccc1OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-[4-[1-hydroxy-2-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is VKDLTOBGLOHARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O12/c1-14(37-26-19(35-3)10-15(6-5-9-28)11-20(26)36-4)22(30)16-7-8-17(18(12-16)34-2)38-27-25(33)24(32)23(31)21(13-29)39-27/h5-8,10-12,14,21-25,27-33H,9,13H2,1-4H3.
What are the key properties of 2-[4-[1-hydroxy-2-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[4-[1-hydroxy-2-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 552.57 g/mol, XLogP of 0.40, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-hydroxy-2-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163075967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).