2-[2,3-dihydroxy-6-(hydroxymethyl)-4-(3-methylpentan-3-yloxy)cyclohexyl]oxy-6-(hydroxymethyl)-5-(3-methylpentan-3-yloxy)oxane-3,4-diol

C25H48O10 — CID 130369496

IUPAC2-[2,3-dihydroxy-6-(hydroxymethyl)-4-(3-methylpentan-3-yloxy)cyclohexyl]oxy-6-(hydroxymethyl)-5-(3-methylpentan-3-yloxy)oxane-3,4-diol
SMILESCCC(C)(CC)OC1CC(CO)C(OC2OC(CO)C(OC(C)(CC)CC)C(O)C2O)C(O)C1O
InChIInChI=1S/C25H48O10/c1-7-24(5,8-2)34-15-11-14(12-26)21(18(29)17(15)28)33-23-20(31)19(30)22(16(13-27)32-23)35-25(6,9-3)10-4/h14-23,26-31H,7-13H2,1-6H3
InChIKeyZEHRJIDBORLJJE-UHFFFAOYSA-N
MW508.65 g/mol
LogP0.47
Rot. Bonds12

About 2-[2,3-dihydroxy-6-(hydroxymethyl)-4-(3-methylpentan-3-yloxy)cyclohexyl]oxy-6-(hydroxymethyl)-5-(3-methylpentan-3-yloxy)oxane-3,4-diol

2-[2,3-dihydroxy-6-(hydroxymethyl)-4-(3-methylpentan-3-yloxy)cyclohexyl]oxy-6-(hydroxymethyl)-5-(3-methylpentan-3-yloxy)oxane-3,4-diol (PubChem CID 130369496) has the molecular formula C25H48O10 and a molecular weight of 508.65 g/mol. Its IUPAC name is 2-[2,3-dihydroxy-6-(hydroxymethyl)-4-(3-methylpentan-3-yloxy)cyclohexyl]oxy-6-(hydroxymethyl)-5-(3-methylpentan-3-yloxy)oxane-3,4-diol.

Molecular Properties

Compound Name2-[2,3-dihydroxy-6-(hydroxymethyl)-4-(3-methylpentan-3-yloxy)cyclohexyl]oxy-6-(hydroxymethyl)-5-(3-methylpentan-3-yloxy)oxane-3,4-diol
PubChem CID130369496
Molecular FormulaC25H48O10
Molecular Weight508.65 g/mol
Exact Mass508.32
IUPAC Name2-[2,3-dihydroxy-6-(hydroxymethyl)-4-(3-methylpentan-3-yloxy)cyclohexyl]oxy-6-(hydroxymethyl)-5-(3-methylpentan-3-yloxy)oxane-3,4-diol
SMILESCCC(C)(CC)OC1CC(CO)C(OC2OC(CO)C(OC(C)(CC)CC)C(O)C2O)C(O)C1O
InChIInChI=1S/C25H48O10/c1-7-24(5,8-2)34-15-11-14(12-26)21(18(29)17(15)28)33-23-20(31)19(30)22(16(13-27)32-23)35-25(6,9-3)10-4/h14-23,26-31H,7-13H2,1-6H3
InChIKeyZEHRJIDBORLJJE-UHFFFAOYSA-N
XLogP0.47
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.65
LogP ≤ 50.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 2-[2,3-dihydroxy-6-(hydroxymethyl)-4-(3-methylpentan-3-yloxy)cyclohexyl]oxy-6-(hydroxymethyl)-5-(3-methylpentan-3-yloxy)oxane-3,4-diol with MolForge

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Related Compounds

5-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3-methylpentan-3-yloxy)oxan-2-yl]oxy-6-(hydroxymethyl)-2-pentan-3-yloxane-3,4-diol
CID 71090534
2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[2,3,4-trihydroxy-6-(hydroxymethyl)cyclohexyl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59025262
5-[2,3-dihydroxy-5-(hydroxymethyl)-4-methoxycyclohexyl]oxy-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol
CID 59602798
(2R,4S,5S)-2-[(3S,4R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174111415
2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methylbutan-2-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol
CID 130316725
2-[6-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-2-methylpropoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 76694994
(2R,4R,5S)-2-[(1S,4R)-5-hydroxy-2-(hydroxymethyl)-4-methoxycyclohexyl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol
CID 162699528
ethanol;(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 68787195
6-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxy]-2-propan-2-yloxyoxane-3,4-diol
CID 166832148
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-6-tert-butyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 170688493
(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91853111
(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
CID 156615824

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydroxy-6-(hydroxymethyl)-4-(3-methylpentan-3-yloxy)cyclohexyl]oxy-6-(hydroxymethyl)-5-(3-methylpentan-3-yloxy)oxane-3,4-diol?
The IUPAC name of 2-[2,3-dihydroxy-6-(hydroxymethyl)-4-(3-methylpentan-3-yloxy)cyclohexyl]oxy-6-(hydroxymethyl)-5-(3-methylpentan-3-yloxy)oxane-3,4-diol (CID 130369496) is 2-[2,3-dihydroxy-6-(hydroxymethyl)-4-(3-methylpentan-3-yloxy)cyclohexyl]oxy-6-(hydroxymethyl)-5-(3-methylpentan-3-yloxy)oxane-3,4-diol.
What is the SMILES notation for 2-[2,3-dihydroxy-6-(hydroxymethyl)-4-(3-methylpentan-3-yloxy)cyclohexyl]oxy-6-(hydroxymethyl)-5-(3-methylpentan-3-yloxy)oxane-3,4-diol?
The canonical SMILES for 2-[2,3-dihydroxy-6-(hydroxymethyl)-4-(3-methylpentan-3-yloxy)cyclohexyl]oxy-6-(hydroxymethyl)-5-(3-methylpentan-3-yloxy)oxane-3,4-diol is CCC(C)(CC)OC1CC(CO)C(OC2OC(CO)C(OC(C)(CC)CC)C(O)C2O)C(O)C1O.
What is the InChIKey of 2-[2,3-dihydroxy-6-(hydroxymethyl)-4-(3-methylpentan-3-yloxy)cyclohexyl]oxy-6-(hydroxymethyl)-5-(3-methylpentan-3-yloxy)oxane-3,4-diol?
The InChIKey is ZEHRJIDBORLJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O10/c1-7-24(5,8-2)34-15-11-14(12-26)21(18(29)17(15)28)33-23-20(31)19(30)22(16(13-27)32-23)35-25(6,9-3)10-4/h14-23,26-31H,7-13H2,1-6H3.
What are the key properties of 2-[2,3-dihydroxy-6-(hydroxymethyl)-4-(3-methylpentan-3-yloxy)cyclohexyl]oxy-6-(hydroxymethyl)-5-(3-methylpentan-3-yloxy)oxane-3,4-diol?
2-[2,3-dihydroxy-6-(hydroxymethyl)-4-(3-methylpentan-3-yloxy)cyclohexyl]oxy-6-(hydroxymethyl)-5-(3-methylpentan-3-yloxy)oxane-3,4-diol has a molecular weight of 508.65 g/mol, XLogP of 0.47, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydroxy-6-(hydroxymethyl)-4-(3-methylpentan-3-yloxy)cyclohexyl]oxy-6-(hydroxymethyl)-5-(3-methylpentan-3-yloxy)oxane-3,4-diol is sourced from PubChem (CID 130369496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).