(2-methyl-2-oxido-5,8-dioxa-2-azoniaspiro[3.4]octan-7-yl)methanol

C7H13NO4 — CID 22967024

IUPAC(2-methyl-2-oxido-5,8-dioxa-2-azoniaspiro[3.4]octan-7-yl)methanol
SMILESC[N+]1([O-])CC2(C1)OCC(CO)O2
InChIInChI=1S/C7H13NO4/c1-8(10)4-7(5-8)11-3-6(2-9)12-7/h6,9H,2-5H2,1H3
InChIKeyGNPYBODXQADGJE-UHFFFAOYSA-N
MW175.18 g/mol
LogP-0.95
Rot. Bonds1

About (2-methyl-2-oxido-5,8-dioxa-2-azoniaspiro[3.4]octan-7-yl)methanol

(2-methyl-2-oxido-5,8-dioxa-2-azoniaspiro[3.4]octan-7-yl)methanol (PubChem CID 22967024) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is (2-methyl-2-oxido-5,8-dioxa-2-azoniaspiro[3.4]octan-7-yl)methanol.

Molecular Properties

Compound Name(2-methyl-2-oxido-5,8-dioxa-2-azoniaspiro[3.4]octan-7-yl)methanol
PubChem CID22967024
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name(2-methyl-2-oxido-5,8-dioxa-2-azoniaspiro[3.4]octan-7-yl)methanol
SMILESC[N+]1([O-])CC2(C1)OCC(CO)O2
InChIInChI=1S/C7H13NO4/c1-8(10)4-7(5-8)11-3-6(2-9)12-7/h6,9H,2-5H2,1H3
InChIKeyGNPYBODXQADGJE-UHFFFAOYSA-N
XLogP-0.95
TPSA61.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 5-0.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-oxido-5,8-dioxa-2-azoniaspiro[3.4]octan-7-yl)methanol?
The IUPAC name of (2-methyl-2-oxido-5,8-dioxa-2-azoniaspiro[3.4]octan-7-yl)methanol (CID 22967024) is (2-methyl-2-oxido-5,8-dioxa-2-azoniaspiro[3.4]octan-7-yl)methanol.
What is the SMILES notation for (2-methyl-2-oxido-5,8-dioxa-2-azoniaspiro[3.4]octan-7-yl)methanol?
The canonical SMILES for (2-methyl-2-oxido-5,8-dioxa-2-azoniaspiro[3.4]octan-7-yl)methanol is C[N+]1([O-])CC2(C1)OCC(CO)O2.
What is the InChIKey of (2-methyl-2-oxido-5,8-dioxa-2-azoniaspiro[3.4]octan-7-yl)methanol?
The InChIKey is GNPYBODXQADGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4/c1-8(10)4-7(5-8)11-3-6(2-9)12-7/h6,9H,2-5H2,1H3.
What are the key properties of (2-methyl-2-oxido-5,8-dioxa-2-azoniaspiro[3.4]octan-7-yl)methanol?
(2-methyl-2-oxido-5,8-dioxa-2-azoniaspiro[3.4]octan-7-yl)methanol has a molecular weight of 175.18 g/mol, XLogP of -0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-oxido-5,8-dioxa-2-azoniaspiro[3.4]octan-7-yl)methanol is sourced from PubChem (CID 22967024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).