(2S,3R,4S,5S,6R)-2-[[(3R,3aS,4R,6R,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-4-hydroxy-3,3a,4,6-tetrahydro-1H-furo[3,4-c]furan-6a-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C26H28O13 — CID 102487698

IUPAC(2S,3R,4S,5S,6R)-2-[[(3R,3aS,4R,6R,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-4-hydroxy-3,3a,4,6-tetrahydro-1H-furo[3,4-c]furan-6a-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](O[C@@]23CO[C@@H](c4ccc5c(c4)OCO5)[C@@H]2[C@H](O)O[C@@H]3c2ccc3c(c2)OCO3)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H28O13/c27-7-17-19(28)20(29)21(30)25(37-17)39-26-8-32-22(11-1-3-13-15(5-11)35-9-33-13)18(26)24(31)38-23(26)12-2-4-14-16(6-12)36-10-34-14/h1-6,17-25,27-31H,7-10H2/t17-,18-,19-,20+,21-,22+,23-,24-,25+,26+/m1/s1
InChIKeyYXGGYSZMXACDEZ-AGTZLAJMSA-N
MW548.50 g/mol
LogP-0.52
Rot. Bonds5

About (2S,3R,4S,5S,6R)-2-[[(3R,3aS,4R,6R,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-4-hydroxy-3,3a,4,6-tetrahydro-1H-furo[3,4-c]furan-6a-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[[(3R,3aS,4R,6R,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-4-hydroxy-3,3a,4,6-tetrahydro-1H-furo[3,4-c]furan-6a-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 102487698) has the molecular formula C26H28O13 and a molecular weight of 548.50 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[[(3R,3aS,4R,6R,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-4-hydroxy-3,3a,4,6-tetrahydro-1H-furo[3,4-c]furan-6a-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[[(3R,3aS,4R,6R,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-4-hydroxy-3,3a,4,6-tetrahydro-1H-furo[3,4-c]furan-6a-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID102487698
Molecular FormulaC26H28O13
Molecular Weight548.50 g/mol
Exact Mass548.15
IUPAC Name(2S,3R,4S,5S,6R)-2-[[(3R,3aS,4R,6R,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-4-hydroxy-3,3a,4,6-tetrahydro-1H-furo[3,4-c]furan-6a-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](O[C@@]23CO[C@@H](c4ccc5c(c4)OCO5)[C@@H]2[C@H](O)O[C@@H]3c2ccc3c(c2)OCO3)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H28O13/c27-7-17-19(28)20(29)21(30)25(37-17)39-26-8-32-22(11-1-3-13-15(5-11)35-9-33-13)18(26)24(31)38-23(26)12-2-4-14-16(6-12)36-10-34-14/h1-6,17-25,27-31H,7-10H2/t17-,18-,19-,20+,21-,22+,23-,24-,25+,26+/m1/s1
InChIKeyYXGGYSZMXACDEZ-AGTZLAJMSA-N
XLogP-0.52
TPSA174.99 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.50
LogP ≤ 5-0.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze (2S,3R,4S,5S,6R)-2-[[(3R,3aS,4R,6R,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-4-hydroxy-3,3a,4,6-tetrahydro-1H-furo[3,4-c]furan-6a-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

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
2-[4-(1,3-benzodioxol-5-yl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 149471263
(2S,3R,4S,5S,6R)-2-[3-[2-(1,3-benzodioxol-5-yl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 172871534
(3R,4R,5S,6R)-2-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 25183244
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[[6-[(3S,3aR,6S,6aR)-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]-4,5-dihydroxy-6-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162836614
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
3,6-bis(1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol
CID 3321512
2-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-1-enyl]thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 21045261
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[2-amino-1-(1,3-benzodioxol-5-yl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 176656188
(2R,3S,4S,5R)-2-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 10154424
(2S,3R,4R,5S,6R)-2-[3-[[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46889733
(3R,4S,5R,6R)-4-[8-(1,3-benzodioxol-5-yloxy)octoxy]-6-(hydroxymethyl)oxane-2,3,5-triol
CID 166517579

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[[(3R,3aS,4R,6R,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-4-hydroxy-3,3a,4,6-tetrahydro-1H-furo[3,4-c]furan-6a-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[[(3R,3aS,4R,6R,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-4-hydroxy-3,3a,4,6-tetrahydro-1H-furo[3,4-c]furan-6a-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 102487698) is (2S,3R,4S,5S,6R)-2-[[(3R,3aS,4R,6R,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-4-hydroxy-3,3a,4,6-tetrahydro-1H-furo[3,4-c]furan-6a-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[[(3R,3aS,4R,6R,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-4-hydroxy-3,3a,4,6-tetrahydro-1H-furo[3,4-c]furan-6a-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[[(3R,3aS,4R,6R,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-4-hydroxy-3,3a,4,6-tetrahydro-1H-furo[3,4-c]furan-6a-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](O[C@@]23CO[C@@H](c4ccc5c(c4)OCO5)[C@@H]2[C@H](O)O[C@@H]3c2ccc3c(c2)OCO3)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[[(3R,3aS,4R,6R,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-4-hydroxy-3,3a,4,6-tetrahydro-1H-furo[3,4-c]furan-6a-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is YXGGYSZMXACDEZ-AGTZLAJMSA-N. The full InChI is InChI=1S/C26H28O13/c27-7-17-19(28)20(29)21(30)25(37-17)39-26-8-32-22(11-1-3-13-15(5-11)35-9-33-13)18(26)24(31)38-23(26)12-2-4-14-16(6-12)36-10-34-14/h1-6,17-25,27-31H,7-10H2/t17-,18-,19-,20+,21-,22+,23-,24-,25+,26+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[[(3R,3aS,4R,6R,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-4-hydroxy-3,3a,4,6-tetrahydro-1H-furo[3,4-c]furan-6a-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[[(3R,3aS,4R,6R,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-4-hydroxy-3,3a,4,6-tetrahydro-1H-furo[3,4-c]furan-6a-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 548.50 g/mol, XLogP of -0.52, 5 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[[(3R,3aS,4R,6R,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-4-hydroxy-3,3a,4,6-tetrahydro-1H-furo[3,4-c]furan-6a-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 102487698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).