(3S)-1,4-dioxaspiro[4.5]decane-3-carbaldehyde

C9H14O3 — CID 10920941

IUPAC(3S)-1,4-dioxaspiro[4.5]decane-3-carbaldehyde
SMILESO=C[C@@H]1COC2(CCCCC2)O1
InChIInChI=1S/C9H14O3/c10-6-8-7-11-9(12-8)4-2-1-3-5-9/h6,8H,1-5,7H2/t8-/m1/s1
InChIKeyFFGZPNNLXMQFMO-MRVPVSSYSA-N
MW170.21 g/mol
LogP1.26
Rot. Bonds1

About (3S)-1,4-dioxaspiro[4.5]decane-3-carbaldehyde

(3S)-1,4-dioxaspiro[4.5]decane-3-carbaldehyde (PubChem CID 10920941) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (3S)-1,4-dioxaspiro[4.5]decane-3-carbaldehyde.

Molecular Properties

Compound Name(3S)-1,4-dioxaspiro[4.5]decane-3-carbaldehyde
PubChem CID10920941
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(3S)-1,4-dioxaspiro[4.5]decane-3-carbaldehyde
SMILESO=C[C@@H]1COC2(CCCCC2)O1
InChIInChI=1S/C9H14O3/c10-6-8-7-11-9(12-8)4-2-1-3-5-9/h6,8H,1-5,7H2/t8-/m1/s1
InChIKeyFFGZPNNLXMQFMO-MRVPVSSYSA-N
XLogP1.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1,4-dioxaspiro[4.5]decane-3-carbaldehyde?
The IUPAC name of (3S)-1,4-dioxaspiro[4.5]decane-3-carbaldehyde (CID 10920941) is (3S)-1,4-dioxaspiro[4.5]decane-3-carbaldehyde.
What is the SMILES notation for (3S)-1,4-dioxaspiro[4.5]decane-3-carbaldehyde?
The canonical SMILES for (3S)-1,4-dioxaspiro[4.5]decane-3-carbaldehyde is O=C[C@@H]1COC2(CCCCC2)O1.
What is the InChIKey of (3S)-1,4-dioxaspiro[4.5]decane-3-carbaldehyde?
The InChIKey is FFGZPNNLXMQFMO-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H14O3/c10-6-8-7-11-9(12-8)4-2-1-3-5-9/h6,8H,1-5,7H2/t8-/m1/s1.
What are the key properties of (3S)-1,4-dioxaspiro[4.5]decane-3-carbaldehyde?
(3S)-1,4-dioxaspiro[4.5]decane-3-carbaldehyde has a molecular weight of 170.21 g/mol, XLogP of 1.26, 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[4.5]decane-3-carbaldehyde is sourced from PubChem (CID 10920941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).