2-[4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C13H23NO9 — CID 21021593

IUPAC2-[4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNC1C=C(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
InChIInChI=1S/C13H23NO9/c14-5-1-4(2-15)12(10(20)7(5)17)23-13-11(21)9(19)8(18)6(3-16)22-13/h1,5-13,15-21H,2-3,14H2
InChIKeyUINFOZNGFLXUEC-UHFFFAOYSA-N
MW337.33 g/mol
LogP-4.85
Rot. Bonds4

About 2-[4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2-[4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 21021593) has the molecular formula C13H23NO9 and a molecular weight of 337.33 g/mol. Its IUPAC name is 2-[4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID21021593
Molecular FormulaC13H23NO9
Molecular Weight337.33 g/mol
Exact Mass337.14
IUPAC Name2-[4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESNC1C=C(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
InChIInChI=1S/C13H23NO9/c14-5-1-4(2-15)12(10(20)7(5)17)23-13-11(21)9(19)8(18)6(3-16)22-13/h1,5-13,15-21H,2-3,14H2
InChIKeyUINFOZNGFLXUEC-UHFFFAOYSA-N
XLogP-4.85
TPSA186.09 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.33
LogP ≤ 5-4.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 21021593) is 2-[4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is NC1C=C(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O.
What is the InChIKey of 2-[4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is UINFOZNGFLXUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO9/c14-5-1-4(2-15)12(10(20)7(5)17)23-13-11(21)9(19)8(18)6(3-16)22-13/h1,5-13,15-21H,2-3,14H2.
What are the key properties of 2-[4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 337.33 g/mol, XLogP of -4.85, 4 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 21021593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).