(3R,4S,5S)-5-(hydroxymethyl)-3-methyl-4-(nitromethyl)oxolan-2-one

C7H11NO5 — CID 102463849

IUPAC(3R,4S,5S)-5-(hydroxymethyl)-3-methyl-4-(nitromethyl)oxolan-2-one
SMILESC[C@H]1C(=O)O[C@H](CO)[C@@H]1C[N+](=O)[O-]
InChIInChI=1S/C7H11NO5/c1-4-5(2-8(11)12)6(3-9)13-7(4)10/h4-6,9H,2-3H2,1H3/t4-,5-,6-/m1/s1
InChIKeyDWXVELWJYQZFPL-HSUXUTPPSA-N
MW189.17 g/mol
LogP-0.57
Rot. Bonds3

About (3R,4S,5S)-5-(hydroxymethyl)-3-methyl-4-(nitromethyl)oxolan-2-one

(3R,4S,5S)-5-(hydroxymethyl)-3-methyl-4-(nitromethyl)oxolan-2-one (PubChem CID 102463849) has the molecular formula C7H11NO5 and a molecular weight of 189.17 g/mol. Its IUPAC name is (3R,4S,5S)-5-(hydroxymethyl)-3-methyl-4-(nitromethyl)oxolan-2-one.

Molecular Properties

Compound Name(3R,4S,5S)-5-(hydroxymethyl)-3-methyl-4-(nitromethyl)oxolan-2-one
PubChem CID102463849
Molecular FormulaC7H11NO5
Molecular Weight189.17 g/mol
Exact Mass189.06
IUPAC Name(3R,4S,5S)-5-(hydroxymethyl)-3-methyl-4-(nitromethyl)oxolan-2-one
SMILESC[C@H]1C(=O)O[C@H](CO)[C@@H]1C[N+](=O)[O-]
InChIInChI=1S/C7H11NO5/c1-4-5(2-8(11)12)6(3-9)13-7(4)10/h4-6,9H,2-3H2,1H3/t4-,5-,6-/m1/s1
InChIKeyDWXVELWJYQZFPL-HSUXUTPPSA-N
XLogP-0.57
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-5-(hydroxymethyl)-3-methyl-4-(nitromethyl)oxolan-2-one?
The IUPAC name of (3R,4S,5S)-5-(hydroxymethyl)-3-methyl-4-(nitromethyl)oxolan-2-one (CID 102463849) is (3R,4S,5S)-5-(hydroxymethyl)-3-methyl-4-(nitromethyl)oxolan-2-one.
What is the SMILES notation for (3R,4S,5S)-5-(hydroxymethyl)-3-methyl-4-(nitromethyl)oxolan-2-one?
The canonical SMILES for (3R,4S,5S)-5-(hydroxymethyl)-3-methyl-4-(nitromethyl)oxolan-2-one is C[C@H]1C(=O)O[C@H](CO)[C@@H]1C[N+](=O)[O-].
What is the InChIKey of (3R,4S,5S)-5-(hydroxymethyl)-3-methyl-4-(nitromethyl)oxolan-2-one?
The InChIKey is DWXVELWJYQZFPL-HSUXUTPPSA-N. The full InChI is InChI=1S/C7H11NO5/c1-4-5(2-8(11)12)6(3-9)13-7(4)10/h4-6,9H,2-3H2,1H3/t4-,5-,6-/m1/s1.
What are the key properties of (3R,4S,5S)-5-(hydroxymethyl)-3-methyl-4-(nitromethyl)oxolan-2-one?
(3R,4S,5S)-5-(hydroxymethyl)-3-methyl-4-(nitromethyl)oxolan-2-one has a molecular weight of 189.17 g/mol, XLogP of -0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-5-(hydroxymethyl)-3-methyl-4-(nitromethyl)oxolan-2-one is sourced from PubChem (CID 102463849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).