2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-(2-morpholin-4-ylethyl)morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C30H54N2O18 — CID 90339019

IUPAC2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-(2-morpholin-4-ylethyl)morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC1OC(COC2OC(CO)C(O)C(OC3CN(CCN4CCOCC4)CC(CO)O3)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O
InChIInChI=1S/C30H54N2O18/c1-14-20(36)27(50-30-25(41)24(40)21(37)16(11-34)48-30)23(39)18(45-14)13-44-29-26(42)28(22(38)17(12-35)47-29)49-19-9-32(8-15(10-33)46-19)3-2-31-4-6-43-7-5-31/h14-30,33-42H,2-13H2,1H3
InChIKeyNYDBYARXHCELBE-UHFFFAOYSA-N
MW730.76 g/mol
LogP-7.13
Rot. Bonds13

About 2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-(2-morpholin-4-ylethyl)morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-(2-morpholin-4-ylethyl)morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 90339019) has the molecular formula C30H54N2O18 and a molecular weight of 730.76 g/mol. Its IUPAC name is 2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-(2-morpholin-4-ylethyl)morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-(2-morpholin-4-ylethyl)morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID90339019
Molecular FormulaC30H54N2O18
Molecular Weight730.76 g/mol
Exact Mass730.34
IUPAC Name2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-(2-morpholin-4-ylethyl)morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC1OC(COC2OC(CO)C(O)C(OC3CN(CCN4CCOCC4)CC(CO)O3)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O
InChIInChI=1S/C30H54N2O18/c1-14-20(36)27(50-30-25(41)24(40)21(37)16(11-34)48-30)23(39)18(45-14)13-44-29-26(42)28(22(38)17(12-35)47-29)49-19-9-32(8-15(10-33)46-19)3-2-31-4-6-43-7-5-31/h14-30,33-42H,2-13H2,1H3
InChIKeyNYDBYARXHCELBE-UHFFFAOYSA-N
XLogP-7.13
TPSA282.62 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.76
LogP ≤ 5-7.13
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Analyze 2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-(2-morpholin-4-ylethyl)morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-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-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-(2-morpholin-4-ylethyl)morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-(2-morpholin-4-ylethyl)morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 90339019) is 2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-(2-morpholin-4-ylethyl)morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-(2-morpholin-4-ylethyl)morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-(2-morpholin-4-ylethyl)morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC1OC(COC2OC(CO)C(O)C(OC3CN(CCN4CCOCC4)CC(CO)O3)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O.
What is the InChIKey of 2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-(2-morpholin-4-ylethyl)morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is NYDBYARXHCELBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54N2O18/c1-14-20(36)27(50-30-25(41)24(40)21(37)16(11-34)48-30)23(39)18(45-14)13-44-29-26(42)28(22(38)17(12-35)47-29)49-19-9-32(8-15(10-33)46-19)3-2-31-4-6-43-7-5-31/h14-30,33-42H,2-13H2,1H3.
What are the key properties of 2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-(2-morpholin-4-ylethyl)morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-(2-morpholin-4-ylethyl)morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 730.76 g/mol, XLogP of -7.13, 13 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[6-(hydroxymethyl)-4-(2-morpholin-4-ylethyl)morpholin-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 90339019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).