2-[4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C12H23NO9 — CID 73038179

IUPAC2-[4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1NCC(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
InChIInChI=1S/C12H23NO9/c14-2-4-7(16)8(17)5(1-13-4)21-12-11(20)10(19)9(18)6(3-15)22-12/h4-20H,1-3H2
InChIKeyCQLSQWAVFSEMIE-UHFFFAOYSA-N
MW325.31 g/mol
LogP-5.14
Rot. Bonds4

About 2-[4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2-[4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 73038179) has the molecular formula C12H23NO9 and a molecular weight of 325.31 g/mol. Its IUPAC name is 2-[4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID73038179
Molecular FormulaC12H23NO9
Molecular Weight325.31 g/mol
Exact Mass325.14
IUPAC Name2-[4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1NCC(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
InChIInChI=1S/C12H23NO9/c14-2-4-7(16)8(17)5(1-13-4)21-12-11(20)10(19)9(18)6(3-15)22-12/h4-20H,1-3H2
InChIKeyCQLSQWAVFSEMIE-UHFFFAOYSA-N
XLogP-5.14
TPSA172.10 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.31
LogP ≤ 5-5.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 73038179) is 2-[4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1NCC(OC2OC(CO)C(O)C(O)C2O)C(O)C1O.
What is the InChIKey of 2-[4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is CQLSQWAVFSEMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO9/c14-2-4-7(16)8(17)5(1-13-4)21-12-11(20)10(19)9(18)6(3-15)22-12/h4-20H,1-3H2.
What are the key properties of 2-[4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 325.31 g/mol, XLogP of -5.14, 4 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 73038179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).