2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxane-3,4,5-triol

C22H38O11 — CID 163123587

IUPAC2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxane-3,4,5-triol
SMILESCOC1CC(C2OC3CC(O)CC(O)C3CC2OC2OCC(O)C(O)C2O)CC(OC)C1O
InChIInChI=1S/C22H38O11/c1-29-15-3-9(4-16(30-2)19(15)27)21-17(33-22-20(28)18(26)13(25)8-31-22)7-11-12(24)5-10(23)6-14(11)32-21/h9-28H,3-8H2,1-2H3
InChIKeyKUEKHWDVGLBIES-UHFFFAOYSA-N
MW478.54 g/mol
LogP-2.10
Rot. Bonds5

About 2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxane-3,4,5-triol

2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxane-3,4,5-triol (PubChem CID 163123587) has the molecular formula C22H38O11 and a molecular weight of 478.54 g/mol. Its IUPAC name is 2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxane-3,4,5-triol
PubChem CID163123587
Molecular FormulaC22H38O11
Molecular Weight478.54 g/mol
Exact Mass478.24
IUPAC Name2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxane-3,4,5-triol
SMILESCOC1CC(C2OC3CC(O)CC(O)C3CC2OC2OCC(O)C(O)C2O)CC(OC)C1O
InChIInChI=1S/C22H38O11/c1-29-15-3-9(4-16(30-2)19(15)27)21-17(33-22-20(28)18(26)13(25)8-31-22)7-11-12(24)5-10(23)6-14(11)32-21/h9-28H,3-8H2,1-2H3
InChIKeyKUEKHWDVGLBIES-UHFFFAOYSA-N
XLogP-2.10
TPSA167.53 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500478.54
LogP ≤ 5-2.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxane-3,4,5-triol with MolForge

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Related Compounds

3-[[(2S,3R,4R,5S,6S)-6-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
CID 162952704
(2R,3R,4R,5S,6R)-2-[[5-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163179020
3-[[(2R,3R,4S,5R,6R)-6-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
CID 162936350
2-(4-hydroxy-3-methoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol
CID 162883968
[(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trimethoxycyclohexane-1-carboxylate
CID 162807288
[6-[[6-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate
CID 163068902
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
CID 163125723
2-methyl-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 163147267
[(2R,3S,4R,5R,6R)-6-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 162877746
3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]propanoic acid
CID 162811587
2-[[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163149599
(2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162820004

Frequently Asked Questions

What is the IUPAC name of 2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxane-3,4,5-triol?
The IUPAC name of 2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxane-3,4,5-triol (CID 163123587) is 2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxane-3,4,5-triol.
What is the SMILES notation for 2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxane-3,4,5-triol?
The canonical SMILES for 2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxane-3,4,5-triol is COC1CC(C2OC3CC(O)CC(O)C3CC2OC2OCC(O)C(O)C2O)CC(OC)C1O.
What is the InChIKey of 2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxane-3,4,5-triol?
The InChIKey is KUEKHWDVGLBIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O11/c1-29-15-3-9(4-16(30-2)19(15)27)21-17(33-22-20(28)18(26)13(25)8-31-22)7-11-12(24)5-10(23)6-14(11)32-21/h9-28H,3-8H2,1-2H3.
What are the key properties of 2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxane-3,4,5-triol?
2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxane-3,4,5-triol has a molecular weight of 478.54 g/mol, XLogP of -2.10, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 163123587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).