(8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarbaldehyde

C8H11NO4 — CID 58807880

IUPAC(8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarbaldehyde
SMILESO=C[C@@H]1CC2(CN1C=O)OCCO2
InChIInChI=1S/C8H11NO4/c10-4-7-3-8(5-9(7)6-11)12-1-2-13-8/h4,6-7H,1-3,5H2/t7-/m0/s1
InChIKeyPKPCTNAGBUFQFU-ZETCQYMHSA-N
MW185.18 g/mol
LogP-0.84
Rot. Bonds2

About (8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarbaldehyde

(8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarbaldehyde (PubChem CID 58807880) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is (8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarbaldehyde.

Molecular Properties

Compound Name(8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarbaldehyde
PubChem CID58807880
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name(8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarbaldehyde
SMILESO=C[C@@H]1CC2(CN1C=O)OCCO2
InChIInChI=1S/C8H11NO4/c10-4-7-3-8(5-9(7)6-11)12-1-2-13-8/h4,6-7H,1-3,5H2/t7-/m0/s1
InChIKeyPKPCTNAGBUFQFU-ZETCQYMHSA-N
XLogP-0.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarbaldehyde?
The IUPAC name of (8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarbaldehyde (CID 58807880) is (8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarbaldehyde.
What is the SMILES notation for (8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarbaldehyde?
The canonical SMILES for (8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarbaldehyde is O=C[C@@H]1CC2(CN1C=O)OCCO2.
What is the InChIKey of (8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarbaldehyde?
The InChIKey is PKPCTNAGBUFQFU-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H11NO4/c10-4-7-3-8(5-9(7)6-11)12-1-2-13-8/h4,6-7H,1-3,5H2/t7-/m0/s1.
What are the key properties of (8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarbaldehyde?
(8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarbaldehyde has a molecular weight of 185.18 g/mol, XLogP of -0.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarbaldehyde is sourced from PubChem (CID 58807880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).