(3S)-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde

C8H12O3 — CID 15080945

IUPAC(3S)-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde
SMILESO=C[C@@H]1COC2(CCCC2)O1
InChIInChI=1S/C8H12O3/c9-5-7-6-10-8(11-7)3-1-2-4-8/h5,7H,1-4,6H2/t7-/m1/s1
InChIKeyFXQLPHIRKYYRDF-SSDOTTSWSA-N
MW156.18 g/mol
LogP0.87
Rot. Bonds1

About (3S)-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde

(3S)-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde (PubChem CID 15080945) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (3S)-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde.

Molecular Properties

Compound Name(3S)-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde
PubChem CID15080945
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(3S)-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde
SMILESO=C[C@@H]1COC2(CCCC2)O1
InChIInChI=1S/C8H12O3/c9-5-7-6-10-8(11-7)3-1-2-4-8/h5,7H,1-4,6H2/t7-/m1/s1
InChIKeyFXQLPHIRKYYRDF-SSDOTTSWSA-N
XLogP0.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(R)-1,4-Dioxaspiro(4.5)decane-2-carboxaldehyde
CID 10855919
(R)-1-(2,2-Dimethyl-1,3-dioxolan-4-yl)propan-1-one
CID 9989487
(s)-1,4-Dioxaspiro[4.5]decane-2-carbaldehyde
CID 10920941
2,3-o-(3-Pentylidene)-D-glyceraldehyde
CID 11789478
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one
CID 17755163
(4S)-2,2-Diethyl-1,3-dioxolane-4-carbaldehyde
CID 11116318
3,3-Dimethyl-1,4-dioxaspiro[4.4]nonane-2-carbaldehyde
CID 14733138
1,4-Dioxaspiro[4.5]decane-2-carbaldehyde
CID 4090075
2,2-Diethyl-1,3-dioxolane-4-carbaldehyde
CID 10219569
1-(2,2-Dimethyl-1,3-dioxolan-4-yl)propan-1-one
CID 11105628
(4R,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 14186750
3-Methyl-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde
CID 20506981

Frequently Asked Questions

What is the IUPAC name of (3S)-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde?
The IUPAC name of (3S)-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde (CID 15080945) is (3S)-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde.
What is the SMILES notation for (3S)-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde?
The canonical SMILES for (3S)-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde is O=C[C@@H]1COC2(CCCC2)O1.
What is the InChIKey of (3S)-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde?
The InChIKey is FXQLPHIRKYYRDF-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H12O3/c9-5-7-6-10-8(11-7)3-1-2-4-8/h5,7H,1-4,6H2/t7-/m1/s1.
What are the key properties of (3S)-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde?
(3S)-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde has a molecular weight of 156.18 g/mol, XLogP of 0.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde is sourced from PubChem (CID 15080945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).