2-[3,5-dihydroxy-2-[[6-(hydroxymethyl)-4-pentylmorpholin-2-yl]oxymethyl]-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C25H47NO12 — CID 90337497

IUPAC2-[3,5-dihydroxy-2-[[6-(hydroxymethyl)-4-pentylmorpholin-2-yl]oxymethyl]-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCN1CC(CO)OC(OCC2OC(C(C)C)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1
InChIInChI=1S/C25H47NO12/c1-4-5-6-7-26-8-14(10-27)35-17(9-26)34-12-16-19(30)24(22(33)23(36-16)13(2)3)38-25-21(32)20(31)18(29)15(11-28)37-25/h13-25,27-33H,4-12H2,1-3H3
InChIKeyBKAQBMPJGKXCHD-UHFFFAOYSA-N
MW553.65 g/mol
LogP-2.46
Rot. Bonds12

About 2-[3,5-dihydroxy-2-[[6-(hydroxymethyl)-4-pentylmorpholin-2-yl]oxymethyl]-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2-[3,5-dihydroxy-2-[[6-(hydroxymethyl)-4-pentylmorpholin-2-yl]oxymethyl]-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 90337497) has the molecular formula C25H47NO12 and a molecular weight of 553.65 g/mol. Its IUPAC name is 2-[3,5-dihydroxy-2-[[6-(hydroxymethyl)-4-pentylmorpholin-2-yl]oxymethyl]-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[3,5-dihydroxy-2-[[6-(hydroxymethyl)-4-pentylmorpholin-2-yl]oxymethyl]-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID90337497
Molecular FormulaC25H47NO12
Molecular Weight553.65 g/mol
Exact Mass553.31
IUPAC Name2-[3,5-dihydroxy-2-[[6-(hydroxymethyl)-4-pentylmorpholin-2-yl]oxymethyl]-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCN1CC(CO)OC(OCC2OC(C(C)C)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1
InChIInChI=1S/C25H47NO12/c1-4-5-6-7-26-8-14(10-27)35-17(9-26)34-12-16-19(30)24(22(33)23(36-16)13(2)3)38-25-21(32)20(31)18(29)15(11-28)37-25/h13-25,27-33H,4-12H2,1-3H3
InChIKeyBKAQBMPJGKXCHD-UHFFFAOYSA-N
XLogP-2.46
TPSA191.00 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500553.65
LogP ≤ 5-2.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dihydroxy-2-[[6-(hydroxymethyl)-4-pentylmorpholin-2-yl]oxymethyl]-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[3,5-dihydroxy-2-[[6-(hydroxymethyl)-4-pentylmorpholin-2-yl]oxymethyl]-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 90337497) is 2-[3,5-dihydroxy-2-[[6-(hydroxymethyl)-4-pentylmorpholin-2-yl]oxymethyl]-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[3,5-dihydroxy-2-[[6-(hydroxymethyl)-4-pentylmorpholin-2-yl]oxymethyl]-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[3,5-dihydroxy-2-[[6-(hydroxymethyl)-4-pentylmorpholin-2-yl]oxymethyl]-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCN1CC(CO)OC(OCC2OC(C(C)C)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1.
What is the InChIKey of 2-[3,5-dihydroxy-2-[[6-(hydroxymethyl)-4-pentylmorpholin-2-yl]oxymethyl]-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is BKAQBMPJGKXCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47NO12/c1-4-5-6-7-26-8-14(10-27)35-17(9-26)34-12-16-19(30)24(22(33)23(36-16)13(2)3)38-25-21(32)20(31)18(29)15(11-28)37-25/h13-25,27-33H,4-12H2,1-3H3.
What are the key properties of 2-[3,5-dihydroxy-2-[[6-(hydroxymethyl)-4-pentylmorpholin-2-yl]oxymethyl]-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[3,5-dihydroxy-2-[[6-(hydroxymethyl)-4-pentylmorpholin-2-yl]oxymethyl]-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 553.65 g/mol, XLogP of -2.46, 12 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dihydroxy-2-[[6-(hydroxymethyl)-4-pentylmorpholin-2-yl]oxymethyl]-6-propan-2-yloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 90337497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).