4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,5-diol

C22H32O13 — CID 75111036

IUPAC4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,5-diol
SMILESCOc1cc(C=CCO)cc(OC)c1OC1OC(CO)C(O)C(OC2OCC(O)(CO)C2O)C1O
InChIInChI=1S/C22H32O13/c1-30-12-6-11(4-3-5-23)7-13(31-2)17(12)34-20-16(27)18(15(26)14(8-24)33-20)35-21-19(28)22(29,9-25)10-32-21/h3-4,6-7,14-16,18-21,23-29H,5,8-10H2,1-2H3
InChIKeyLPFQFJKAHSGCFJ-UHFFFAOYSA-N
MW504.49 g/mol
LogP-2.65
Rot. Bonds10

About 4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,5-diol

4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,5-diol (PubChem CID 75111036) has the molecular formula C22H32O13 and a molecular weight of 504.49 g/mol. Its IUPAC name is 4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,5-diol.

Molecular Properties

Compound Name4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,5-diol
PubChem CID75111036
Molecular FormulaC22H32O13
Molecular Weight504.49 g/mol
Exact Mass504.18
IUPAC Name4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,5-diol
SMILESCOc1cc(C=CCO)cc(OC)c1OC1OC(CO)C(O)C(OC2OCC(O)(CO)C2O)C1O
InChIInChI=1S/C22H32O13/c1-30-12-6-11(4-3-5-23)7-13(31-2)17(12)34-20-16(27)18(15(26)14(8-24)33-20)35-21-19(28)22(29,9-25)10-32-21/h3-4,6-7,14-16,18-21,23-29H,5,8-10H2,1-2H3
InChIKeyLPFQFJKAHSGCFJ-UHFFFAOYSA-N
XLogP-2.65
TPSA196.99 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500504.49
LogP ≤ 5-2.65
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze 4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,5-diol with MolForge

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Related Compounds

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
5-[[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 101371910
methyl 4-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxybenzoate
CID 163012132
(2R,3S,4S,5R,6S)-5-[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]phenoxy]oxane-3,4-diol
CID 163172826
(2R,3S,4R,5R,6S)-2-[4-[(3S,3aS,6R,6aR)-6-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxane-3,4,5-triol
CID 166640047
(2R,3S,4S,5R,6S)-6-[4-[(3R,3aS,6S,6aS)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 124506220
2-[3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 75212561
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
(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
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol
CID 10427460
(2R,3S,4S,5R,6S)-5-[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4-diol
CID 177436585
3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enal
CID 132587021

Frequently Asked Questions

What is the IUPAC name of 4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,5-diol?
The IUPAC name of 4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,5-diol (CID 75111036) is 4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,5-diol.
What is the SMILES notation for 4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,5-diol?
The canonical SMILES for 4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,5-diol is COc1cc(C=CCO)cc(OC)c1OC1OC(CO)C(O)C(OC2OCC(O)(CO)C2O)C1O.
What is the InChIKey of 4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,5-diol?
The InChIKey is LPFQFJKAHSGCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O13/c1-30-12-6-11(4-3-5-23)7-13(31-2)17(12)34-20-16(27)18(15(26)14(8-24)33-20)35-21-19(28)22(29,9-25)10-32-21/h3-4,6-7,14-16,18-21,23-29H,5,8-10H2,1-2H3.
What are the key properties of 4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,5-diol?
4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,5-diol has a molecular weight of 504.49 g/mol, XLogP of -2.65, 10 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,5-diol is sourced from PubChem (CID 75111036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).