2-[2-[7-hydroxy-7-(hydroxymethyl)-2-oxabicyclo[2.2.1]heptan-1-yl]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C15H26O9 — CID 14466840

IUPAC2-[2-[7-hydroxy-7-(hydroxymethyl)-2-oxabicyclo[2.2.1]heptan-1-yl]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1OC(OCCC23CCC(CO2)C3(O)CO)C(O)C(O)C1O
InChIInChI=1S/C15H26O9/c16-5-9-10(18)11(19)12(20)13(24-9)22-4-3-14-2-1-8(6-23-14)15(14,21)7-17/h8-13,16-21H,1-7H2
InChIKeyZOJLBJUHVQCCCZ-UHFFFAOYSA-N
MW350.36 g/mol
LogP-2.90
Rot. Bonds6

About 2-[2-[7-hydroxy-7-(hydroxymethyl)-2-oxabicyclo[2.2.1]heptan-1-yl]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[2-[7-hydroxy-7-(hydroxymethyl)-2-oxabicyclo[2.2.1]heptan-1-yl]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 14466840) has the molecular formula C15H26O9 and a molecular weight of 350.36 g/mol. Its IUPAC name is 2-[2-[7-hydroxy-7-(hydroxymethyl)-2-oxabicyclo[2.2.1]heptan-1-yl]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[2-[7-hydroxy-7-(hydroxymethyl)-2-oxabicyclo[2.2.1]heptan-1-yl]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID14466840
Molecular FormulaC15H26O9
Molecular Weight350.36 g/mol
Exact Mass350.16
IUPAC Name2-[2-[7-hydroxy-7-(hydroxymethyl)-2-oxabicyclo[2.2.1]heptan-1-yl]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1OC(OCCC23CCC(CO2)C3(O)CO)C(O)C(O)C1O
InChIInChI=1S/C15H26O9/c16-5-9-10(18)11(19)12(20)13(24-9)22-4-3-14-2-1-8(6-23-14)15(14,21)7-17/h8-13,16-21H,1-7H2
InChIKeyZOJLBJUHVQCCCZ-UHFFFAOYSA-N
XLogP-2.90
TPSA149.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.36
LogP ≤ 5-2.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 2-[2-[7-hydroxy-7-(hydroxymethyl)-2-oxabicyclo[2.2.1]heptan-1-yl]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

NCGC00385391-01_C21H38O10_2-[2,3,8-Trihydroxy-8-(hydroxymethyl)-3-methyldecahydro-5-azulenyl]-2-propanyl beta-D-glucopyranoside
CID 14507477
Rehmaglutin A
CID 5320903
beta-D-Glucopyranoside, (1aS,1bS,2S,6R,6aS,6bS)-octahydro-6-hydroxy-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl
CID 5705531
(1R,4S,5S,6S,7R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5,6-triol
CID 16082029
(1S,2S,4S,5S,6R,10R)-10-ethoxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]decan-5-ol
CID 16082032
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1S,2S,4R,5R,8R,9S,11R,12R)-11-hydroxy-2-methyl-3,6,10-trioxatetracyclo[6.3.1.02,4.05,12]dodecan-9-yl]oxy]oxane-3,4,5-triol
CID 102252289
Methylscutelloside
CID 54586746
(1S,3S,4S,6S,7S,10S)-3,10-dimethyl-2,9-dioxatricyclo[4.3.1.03,7]decan-4-ol
CID 71449448
Patriridoside F
CID 71454805
(1S,3S,4S,6S,7S,10R)-3,10-dimethyl-2,9-dioxatricyclo[4.3.1.03,7]decan-4-ol
CID 71456580
Adenosmoside
CID 71716364
(1S,4S,5R,6S,7R,9S,11S)-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5,6-triol
CID 14413755

Frequently Asked Questions

What is the IUPAC name of 2-[2-[7-hydroxy-7-(hydroxymethyl)-2-oxabicyclo[2.2.1]heptan-1-yl]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[2-[7-hydroxy-7-(hydroxymethyl)-2-oxabicyclo[2.2.1]heptan-1-yl]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 14466840) is 2-[2-[7-hydroxy-7-(hydroxymethyl)-2-oxabicyclo[2.2.1]heptan-1-yl]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[2-[7-hydroxy-7-(hydroxymethyl)-2-oxabicyclo[2.2.1]heptan-1-yl]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[2-[7-hydroxy-7-(hydroxymethyl)-2-oxabicyclo[2.2.1]heptan-1-yl]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1OC(OCCC23CCC(CO2)C3(O)CO)C(O)C(O)C1O.
What is the InChIKey of 2-[2-[7-hydroxy-7-(hydroxymethyl)-2-oxabicyclo[2.2.1]heptan-1-yl]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is ZOJLBJUHVQCCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O9/c16-5-9-10(18)11(19)12(20)13(24-9)22-4-3-14-2-1-8(6-23-14)15(14,21)7-17/h8-13,16-21H,1-7H2.
What are the key properties of 2-[2-[7-hydroxy-7-(hydroxymethyl)-2-oxabicyclo[2.2.1]heptan-1-yl]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[2-[7-hydroxy-7-(hydroxymethyl)-2-oxabicyclo[2.2.1]heptan-1-yl]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 350.36 g/mol, XLogP of -2.90, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[7-hydroxy-7-(hydroxymethyl)-2-oxabicyclo[2.2.1]heptan-1-yl]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 14466840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).