(1R)-1-[(2S,3R)-3-(nitrosomethyl)oxiran-2-yl]but-3-ene-1,3-diol

C7H11NO4 — CID 163676443

IUPAC(1R)-1-[(2S,3R)-3-(nitrosomethyl)oxiran-2-yl]but-3-ene-1,3-diol
SMILESC=C(O)C[C@@H](O)[C@@H]1O[C@@H]1CN=O
InChIInChI=1S/C7H11NO4/c1-4(9)2-5(10)7-6(12-7)3-8-11/h5-7,9-10H,1-3H2/t5-,6-,7+/m1/s1
InChIKeyJHCNGQUAATZPLX-QYNIQEEDSA-N
MW173.17 g/mol
LogP0.34
Rot. Bonds5

About (1R)-1-[(2S,3R)-3-(nitrosomethyl)oxiran-2-yl]but-3-ene-1,3-diol

(1R)-1-[(2S,3R)-3-(nitrosomethyl)oxiran-2-yl]but-3-ene-1,3-diol (PubChem CID 163676443) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is (1R)-1-[(2S,3R)-3-(nitrosomethyl)oxiran-2-yl]but-3-ene-1,3-diol.

Molecular Properties

Compound Name(1R)-1-[(2S,3R)-3-(nitrosomethyl)oxiran-2-yl]but-3-ene-1,3-diol
PubChem CID163676443
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Name(1R)-1-[(2S,3R)-3-(nitrosomethyl)oxiran-2-yl]but-3-ene-1,3-diol
SMILESC=C(O)C[C@@H](O)[C@@H]1O[C@@H]1CN=O
InChIInChI=1S/C7H11NO4/c1-4(9)2-5(10)7-6(12-7)3-8-11/h5-7,9-10H,1-3H2/t5-,6-,7+/m1/s1
InChIKeyJHCNGQUAATZPLX-QYNIQEEDSA-N
XLogP0.34
TPSA82.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-hydroxy-3-[(2S)-3-(hydroxymethyl)oxiran-2-yl]propanoic acid
CID 59992912
2-amino-6-(nitrosomethyl)oxane-3,4,5-triol
CID 143285152
1-(3-hexyloxiran-2-yl)hexan-1-ol
CID 123301383
1-(3-ethyloxiran-2-yl)prop-2-en-1-ol
CID 14593903
2-hydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetic acid
CID 134610723
[5-(nitrosomethyl)oxolan-2-yl]methanol
CID 129146326
2-amino-2-[5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]acetic acid
CID 146516962
tert-butyl 3-[(2R,3R)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]oxiran-2-yl]-3-hydroxypropanoate
CID 101042951
ethyl 4-[(4R,5R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate
CID 129164259
N-[(2R,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-(2-oxopropyl)oxolan-3-yl]acetamide
CID 122573707
1-(3-ethyloxiran-2-yl)propan-1-ol;1-(3-methyloxiran-2-yl)butan-1-ol
CID 159186027
(4S)-4-[(4R,5R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one
CID 160625319

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(2S,3R)-3-(nitrosomethyl)oxiran-2-yl]but-3-ene-1,3-diol?
The IUPAC name of (1R)-1-[(2S,3R)-3-(nitrosomethyl)oxiran-2-yl]but-3-ene-1,3-diol (CID 163676443) is (1R)-1-[(2S,3R)-3-(nitrosomethyl)oxiran-2-yl]but-3-ene-1,3-diol.
What is the SMILES notation for (1R)-1-[(2S,3R)-3-(nitrosomethyl)oxiran-2-yl]but-3-ene-1,3-diol?
The canonical SMILES for (1R)-1-[(2S,3R)-3-(nitrosomethyl)oxiran-2-yl]but-3-ene-1,3-diol is C=C(O)C[C@@H](O)[C@@H]1O[C@@H]1CN=O.
What is the InChIKey of (1R)-1-[(2S,3R)-3-(nitrosomethyl)oxiran-2-yl]but-3-ene-1,3-diol?
The InChIKey is JHCNGQUAATZPLX-QYNIQEEDSA-N. The full InChI is InChI=1S/C7H11NO4/c1-4(9)2-5(10)7-6(12-7)3-8-11/h5-7,9-10H,1-3H2/t5-,6-,7+/m1/s1.
What are the key properties of (1R)-1-[(2S,3R)-3-(nitrosomethyl)oxiran-2-yl]but-3-ene-1,3-diol?
(1R)-1-[(2S,3R)-3-(nitrosomethyl)oxiran-2-yl]but-3-ene-1,3-diol has a molecular weight of 173.17 g/mol, XLogP of 0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(2S,3R)-3-(nitrosomethyl)oxiran-2-yl]but-3-ene-1,3-diol is sourced from PubChem (CID 163676443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).