(3S)-6,10-dioxa-2-azaspiro[4.5]decane-2,3-dicarbaldehyde

C9H13NO4 — CID 58807855

IUPAC(3S)-6,10-dioxa-2-azaspiro[4.5]decane-2,3-dicarbaldehyde
SMILESO=C[C@@H]1CC2(CN1C=O)OCCCO2
InChIInChI=1S/C9H13NO4/c11-5-8-4-9(6-10(8)7-12)13-2-1-3-14-9/h5,7-8H,1-4,6H2/t8-/m0/s1
InChIKeyNWLDKYLRQZCYQX-QMMMGPOBSA-N
MW199.21 g/mol
LogP-0.45
Rot. Bonds2

About (3S)-6,10-dioxa-2-azaspiro[4.5]decane-2,3-dicarbaldehyde

(3S)-6,10-dioxa-2-azaspiro[4.5]decane-2,3-dicarbaldehyde (PubChem CID 58807855) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is (3S)-6,10-dioxa-2-azaspiro[4.5]decane-2,3-dicarbaldehyde.

Molecular Properties

Compound Name(3S)-6,10-dioxa-2-azaspiro[4.5]decane-2,3-dicarbaldehyde
PubChem CID58807855
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name(3S)-6,10-dioxa-2-azaspiro[4.5]decane-2,3-dicarbaldehyde
SMILESO=C[C@@H]1CC2(CN1C=O)OCCCO2
InChIInChI=1S/C9H13NO4/c11-5-8-4-9(6-10(8)7-12)13-2-1-3-14-9/h5,7-8H,1-4,6H2/t8-/m0/s1
InChIKeyNWLDKYLRQZCYQX-QMMMGPOBSA-N
XLogP-0.45
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(8S)-1,4-dioxa-7-azaspiro[4.4]nonane-7,8-dicarbaldehyde
CID 58807880
(3S)-3-acetyl-6,10-dioxa-2-azaspiro[4.5]decane-2-carbaldehyde
CID 89380119
1-[(3S)-2-acetyl-6,10-dioxa-2-azaspiro[4.5]decan-3-yl]ethanone
CID 117744497
1-[(3S)-2-acetyl-6,10-dioxa-2-azaspiro[4.5]decan-3-yl]ethanone;ethane
CID 142269127
(8S)-7-propanoyl-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbaldehyde
CID 147304752

Frequently Asked Questions

What is the IUPAC name of (3S)-6,10-dioxa-2-azaspiro[4.5]decane-2,3-dicarbaldehyde?
The IUPAC name of (3S)-6,10-dioxa-2-azaspiro[4.5]decane-2,3-dicarbaldehyde (CID 58807855) is (3S)-6,10-dioxa-2-azaspiro[4.5]decane-2,3-dicarbaldehyde.
What is the SMILES notation for (3S)-6,10-dioxa-2-azaspiro[4.5]decane-2,3-dicarbaldehyde?
The canonical SMILES for (3S)-6,10-dioxa-2-azaspiro[4.5]decane-2,3-dicarbaldehyde is O=C[C@@H]1CC2(CN1C=O)OCCCO2.
What is the InChIKey of (3S)-6,10-dioxa-2-azaspiro[4.5]decane-2,3-dicarbaldehyde?
The InChIKey is NWLDKYLRQZCYQX-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H13NO4/c11-5-8-4-9(6-10(8)7-12)13-2-1-3-14-9/h5,7-8H,1-4,6H2/t8-/m0/s1.
What are the key properties of (3S)-6,10-dioxa-2-azaspiro[4.5]decane-2,3-dicarbaldehyde?
(3S)-6,10-dioxa-2-azaspiro[4.5]decane-2,3-dicarbaldehyde has a molecular weight of 199.21 g/mol, XLogP of -0.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6,10-dioxa-2-azaspiro[4.5]decane-2,3-dicarbaldehyde is sourced from PubChem (CID 58807855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).