(2R,3S)-2-methyl-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde

C9H14O3 — CID 11116482

IUPAC(2R,3S)-2-methyl-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde
SMILESC[C@H]1OC2(CCCC2)O[C@@H]1C=O
InChIInChI=1S/C9H14O3/c1-7-8(6-10)12-9(11-7)4-2-3-5-9/h6-8H,2-5H2,1H3/t7-,8-/m1/s1
InChIKeyZOAGTOYDXRMCAW-HTQZYQBOSA-N
MW170.21 g/mol
LogP1.26
Rot. Bonds1

About (2R,3S)-2-methyl-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde

(2R,3S)-2-methyl-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde (PubChem CID 11116482) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (2R,3S)-2-methyl-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde.

Molecular Properties

Compound Name(2R,3S)-2-methyl-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde
PubChem CID11116482
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(2R,3S)-2-methyl-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde
SMILESC[C@H]1OC2(CCCC2)O[C@@H]1C=O
InChIInChI=1S/C9H14O3/c1-7-8(6-10)12-9(11-7)4-2-3-5-9/h6-8H,2-5H2,1H3/t7-,8-/m1/s1
InChIKeyZOAGTOYDXRMCAW-HTQZYQBOSA-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 (2R,3S)-2-methyl-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde?
The IUPAC name of (2R,3S)-2-methyl-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde (CID 11116482) is (2R,3S)-2-methyl-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde.
What is the SMILES notation for (2R,3S)-2-methyl-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde?
The canonical SMILES for (2R,3S)-2-methyl-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde is C[C@H]1OC2(CCCC2)O[C@@H]1C=O.
What is the InChIKey of (2R,3S)-2-methyl-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde?
The InChIKey is ZOAGTOYDXRMCAW-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H14O3/c1-7-8(6-10)12-9(11-7)4-2-3-5-9/h6-8H,2-5H2,1H3/t7-,8-/m1/s1.
What are the key properties of (2R,3S)-2-methyl-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde?
(2R,3S)-2-methyl-1,4-dioxaspiro[4.4]nonane-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 (2R,3S)-2-methyl-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde is sourced from PubChem (CID 11116482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).