2-[2-[1-[2-[1-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]ethoxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ethoxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C28H50O21 — CID 155331322

IUPAC2-[2-[1-[2-[1-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]ethoxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ethoxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(OCC1(C(C)OCC2(OC3OC(CO)C(O)C(O)C3O)OC(CO)C(O)C2O)OC(CO)C(O)C1O)C1(CO)OC(CO)C(O)C1O
InChIInChI=1S/C28H50O21/c1-10(26(7-33)22(40)17(35)13(4-30)46-26)43-8-27(23(41)18(36)14(5-31)47-27)11(2)44-9-28(24(42)19(37)15(6-32)48-28)49-25-21(39)20(38)16(34)12(3-29)45-25/h10-25,29-42H,3-9H2,1-2H3
InChIKeyJYGQRFLHUDYPNB-UHFFFAOYSA-N
MW722.69 g/mol
LogP-8.88
Rot. Bonds15

About 2-[2-[1-[2-[1-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]ethoxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ethoxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2-[2-[1-[2-[1-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]ethoxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ethoxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 155331322) has the molecular formula C28H50O21 and a molecular weight of 722.69 g/mol. Its IUPAC name is 2-[2-[1-[2-[1-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]ethoxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ethoxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[2-[1-[2-[1-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]ethoxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ethoxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID155331322
Molecular FormulaC28H50O21
Molecular Weight722.69 g/mol
Exact Mass722.28
IUPAC Name2-[2-[1-[2-[1-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]ethoxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ethoxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(OCC1(C(C)OCC2(OC3OC(CO)C(O)C(O)C3O)OC(CO)C(O)C2O)OC(CO)C(O)C1O)C1(CO)OC(CO)C(O)C1O
InChIInChI=1S/C28H50O21/c1-10(26(7-33)22(40)17(35)13(4-30)46-26)43-8-27(23(41)18(36)14(5-31)47-27)11(2)44-9-28(24(42)19(37)15(6-32)48-28)49-25-21(39)20(38)16(34)12(3-29)45-25/h10-25,29-42H,3-9H2,1-2H3
InChIKeyJYGQRFLHUDYPNB-UHFFFAOYSA-N
XLogP-8.88
TPSA347.83 Ų
H-Bond Donors14
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.69
LogP ≤ 5-8.88
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1021

Analyze 2-[2-[1-[2-[1-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]ethoxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ethoxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[2-[1-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]ethoxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ethoxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[2-[1-[2-[1-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]ethoxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ethoxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 155331322) is 2-[2-[1-[2-[1-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]ethoxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ethoxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[2-[1-[2-[1-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]ethoxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ethoxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[2-[1-[2-[1-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]ethoxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ethoxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC(OCC1(C(C)OCC2(OC3OC(CO)C(O)C(O)C3O)OC(CO)C(O)C2O)OC(CO)C(O)C1O)C1(CO)OC(CO)C(O)C1O.
What is the InChIKey of 2-[2-[1-[2-[1-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]ethoxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ethoxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is JYGQRFLHUDYPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O21/c1-10(26(7-33)22(40)17(35)13(4-30)46-26)43-8-27(23(41)18(36)14(5-31)47-27)11(2)44-9-28(24(42)19(37)15(6-32)48-28)49-25-21(39)20(38)16(34)12(3-29)45-25/h10-25,29-42H,3-9H2,1-2H3.
What are the key properties of 2-[2-[1-[2-[1-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]ethoxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ethoxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[2-[1-[2-[1-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]ethoxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ethoxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 722.69 g/mol, XLogP of -8.88, 15 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[2-[1-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]ethoxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ethoxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 155331322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).