2-[4-[6-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C25H28O11 — CID 162895346

IUPAC2-[4-[6-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1OC(Oc2ccc(C3OCC4C(c5ccc6c(c5)OCO6)OCC34)cc2O)C(O)C(O)C1O
InChIInChI=1S/C25H28O11/c26-7-19-20(28)21(29)22(30)25(36-19)35-16-3-1-11(5-15(16)27)23-13-8-32-24(14(13)9-31-23)12-2-4-17-18(6-12)34-10-33-17/h1-6,13-14,19-30H,7-10H2
InChIKeyWRXFNBLQLDCLSV-UHFFFAOYSA-N
MW504.49 g/mol
LogP0.37
Rot. Bonds5

About 2-[4-[6-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[4-[6-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162895346) has the molecular formula C25H28O11 and a molecular weight of 504.49 g/mol. Its IUPAC name is 2-[4-[6-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[4-[6-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID162895346
Molecular FormulaC25H28O11
Molecular Weight504.49 g/mol
Exact Mass504.16
IUPAC Name2-[4-[6-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1OC(Oc2ccc(C3OCC4C(c5ccc6c(c5)OCO6)OCC34)cc2O)C(O)C(O)C1O
InChIInChI=1S/C25H28O11/c26-7-19-20(28)21(29)22(30)25(36-19)35-16-3-1-11(5-15(16)27)23-13-8-32-24(14(13)9-31-23)12-2-4-17-18(6-12)34-10-33-17/h1-6,13-14,19-30H,7-10H2
InChIKeyWRXFNBLQLDCLSV-UHFFFAOYSA-N
XLogP0.37
TPSA156.53 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.49
LogP ≤ 50.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 2-[4-[6-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4R,5S,6S)-2-[4-[(3S,3aS,6S,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162958750
(2S,3R,4S,5S,6R)-2-[5-[(3R,3aS,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162978174
(2R,3R,4S,5S,6R)-2-[4-[(3R,3aR,6R,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162958759
(2R,3S,4R,5R,6S)-2-[4-[(3R,3aS,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 154828001
(2S,3R,4S,5S,6R)-2-[4-[(3R,3aS,6R,6aS)-6-[3-methoxy-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-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45482330
2-[[6-[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-5-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
CID 162979948
(2S,3S,4R,5R,6S)-2-[4-[(3R,3aR,6R,6aS)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162976065
(2R,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 98116165
(2R,3R,4S,5S,6R)-2-[4-[(3R,3aS,6S,6aR)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162976061
(2R,3S,4R,5R,6S)-2-[4-[(3R,3aS,6R,6aS)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 154831596
5-[(6R)-6-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
CID 163187665
5-[(3S,3aR,6R,6aR)-6-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
CID 101389128

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[4-[6-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162895346) is 2-[4-[6-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[4-[6-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[4-[6-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1OC(Oc2ccc(C3OCC4C(c5ccc6c(c5)OCO6)OCC34)cc2O)C(O)C(O)C1O.
What is the InChIKey of 2-[4-[6-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is WRXFNBLQLDCLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O11/c26-7-19-20(28)21(29)22(30)25(36-19)35-16-3-1-11(5-15(16)27)23-13-8-32-24(14(13)9-31-23)12-2-4-17-18(6-12)34-10-33-17/h1-6,13-14,19-30H,7-10H2.
What are the key properties of 2-[4-[6-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[4-[6-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 504.49 g/mol, XLogP of 0.37, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162895346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).