4-(hydroxymethyl)-1-[hydroxy-(4-nitrophenoxy)methyl]cyclobutane-1,2,3-triol

C12H15NO8 — CID 71109593

IUPAC4-(hydroxymethyl)-1-[hydroxy-(4-nitrophenoxy)methyl]cyclobutane-1,2,3-triol
SMILESO=[N+]([O-])c1ccc(OC(O)C2(O)C(O)C(O)C2CO)cc1
InChIInChI=1S/C12H15NO8/c14-5-8-9(15)10(16)12(8,18)11(17)21-7-3-1-6(2-4-7)13(19)20/h1-4,8-11,14-18H,5H2
InChIKeyOQNIESIYZZYDFQ-UHFFFAOYSA-N
MW301.25 g/mol
LogP-1.63
Rot. Bonds5

About 4-(hydroxymethyl)-1-[hydroxy-(4-nitrophenoxy)methyl]cyclobutane-1,2,3-triol

4-(hydroxymethyl)-1-[hydroxy-(4-nitrophenoxy)methyl]cyclobutane-1,2,3-triol (PubChem CID 71109593) has the molecular formula C12H15NO8 and a molecular weight of 301.25 g/mol. Its IUPAC name is 4-(hydroxymethyl)-1-[hydroxy-(4-nitrophenoxy)methyl]cyclobutane-1,2,3-triol.

Molecular Properties

Compound Name4-(hydroxymethyl)-1-[hydroxy-(4-nitrophenoxy)methyl]cyclobutane-1,2,3-triol
PubChem CID71109593
Molecular FormulaC12H15NO8
Molecular Weight301.25 g/mol
Exact Mass301.08
IUPAC Name4-(hydroxymethyl)-1-[hydroxy-(4-nitrophenoxy)methyl]cyclobutane-1,2,3-triol
SMILESO=[N+]([O-])c1ccc(OC(O)C2(O)C(O)C(O)C2CO)cc1
InChIInChI=1S/C12H15NO8/c14-5-8-9(15)10(16)12(8,18)11(17)21-7-3-1-6(2-4-7)13(19)20/h1-4,8-11,14-18H,5H2
InChIKeyOQNIESIYZZYDFQ-UHFFFAOYSA-N
XLogP-1.63
TPSA153.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 5-1.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

trihydroxy-(4-nitrophenoxy)phosphanium
CID 70832943
(2S,3R)-3-(4-nitrophenoxy)-3-phenylpropane-1,2-diol
CID 102380116
(3S,4S,6R)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
CID 70933922
(2R)-1-amino-3-(4-nitrophenoxy)propan-2-ol
CID 30078485
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-nitroanilino)thiane-3,4,5-triol
CID 10829182
(4-nitrophenoxy)-(2-trimethylsilylethoxy)methanol
CID 59730458
(2S)-2-(4-nitrophenoxy)propanoic acid
CID 7922614
(2S)-2-(4-nitrophenoxy)butanoate
CID 7858570
(2R)-2-(4-nitrophenoxy)butanoic acid
CID 7019234
(2R,3S,4S,5R,6R)-6-(hydroxymethyl)-2-(4-nitrophenoxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol
CID 57110590
(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(4-nitrophenoxy)oxan-2-olate
CID 21115851
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-5-(4-nitrophenoxy)-6-sulfanyloxane-3,4-diol
CID 87814818

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-1-[hydroxy-(4-nitrophenoxy)methyl]cyclobutane-1,2,3-triol?
The IUPAC name of 4-(hydroxymethyl)-1-[hydroxy-(4-nitrophenoxy)methyl]cyclobutane-1,2,3-triol (CID 71109593) is 4-(hydroxymethyl)-1-[hydroxy-(4-nitrophenoxy)methyl]cyclobutane-1,2,3-triol.
What is the SMILES notation for 4-(hydroxymethyl)-1-[hydroxy-(4-nitrophenoxy)methyl]cyclobutane-1,2,3-triol?
The canonical SMILES for 4-(hydroxymethyl)-1-[hydroxy-(4-nitrophenoxy)methyl]cyclobutane-1,2,3-triol is O=[N+]([O-])c1ccc(OC(O)C2(O)C(O)C(O)C2CO)cc1.
What is the InChIKey of 4-(hydroxymethyl)-1-[hydroxy-(4-nitrophenoxy)methyl]cyclobutane-1,2,3-triol?
The InChIKey is OQNIESIYZZYDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)12(8,18)11(17)21-7-3-1-6(2-4-7)13(19)20/h1-4,8-11,14-18H,5H2.
What are the key properties of 4-(hydroxymethyl)-1-[hydroxy-(4-nitrophenoxy)methyl]cyclobutane-1,2,3-triol?
4-(hydroxymethyl)-1-[hydroxy-(4-nitrophenoxy)methyl]cyclobutane-1,2,3-triol has a molecular weight of 301.25 g/mol, XLogP of -1.63, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-1-[hydroxy-(4-nitrophenoxy)methyl]cyclobutane-1,2,3-triol is sourced from PubChem (CID 71109593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).