(7R,8S)-8-methyl-7-(3-oxopropyl)-1,4-dioxaspiro[4.5]decane-8-carbaldehyde

C13H20O4 — CID 11770561

IUPAC(7R,8S)-8-methyl-7-(3-oxopropyl)-1,4-dioxaspiro[4.5]decane-8-carbaldehyde
SMILESC[C@]1(C=O)CCC2(C[C@H]1CCC=O)OCCO2
InChIInChI=1S/C13H20O4/c1-12(10-15)4-5-13(16-7-8-17-13)9-11(12)3-2-6-14/h6,10-11H,2-5,7-9H2,1H3/t11-,12-/m1/s1
InChIKeyBUOZHYZZFJNBGT-VXGBXAGGSA-N
MW240.30 g/mol
LogP1.71
Rot. Bonds4

About (7R,8S)-8-methyl-7-(3-oxopropyl)-1,4-dioxaspiro[4.5]decane-8-carbaldehyde

(7R,8S)-8-methyl-7-(3-oxopropyl)-1,4-dioxaspiro[4.5]decane-8-carbaldehyde (PubChem CID 11770561) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (7R,8S)-8-methyl-7-(3-oxopropyl)-1,4-dioxaspiro[4.5]decane-8-carbaldehyde.

Molecular Properties

Compound Name(7R,8S)-8-methyl-7-(3-oxopropyl)-1,4-dioxaspiro[4.5]decane-8-carbaldehyde
PubChem CID11770561
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(7R,8S)-8-methyl-7-(3-oxopropyl)-1,4-dioxaspiro[4.5]decane-8-carbaldehyde
SMILESC[C@]1(C=O)CCC2(C[C@H]1CCC=O)OCCO2
InChIInChI=1S/C13H20O4/c1-12(10-15)4-5-13(16-7-8-17-13)9-11(12)3-2-6-14/h6,10-11H,2-5,7-9H2,1H3/t11-,12-/m1/s1
InChIKeyBUOZHYZZFJNBGT-VXGBXAGGSA-N
XLogP1.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.71
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 (7R,8S)-8-methyl-7-(3-oxopropyl)-1,4-dioxaspiro[4.5]decane-8-carbaldehyde?
The IUPAC name of (7R,8S)-8-methyl-7-(3-oxopropyl)-1,4-dioxaspiro[4.5]decane-8-carbaldehyde (CID 11770561) is (7R,8S)-8-methyl-7-(3-oxopropyl)-1,4-dioxaspiro[4.5]decane-8-carbaldehyde.
What is the SMILES notation for (7R,8S)-8-methyl-7-(3-oxopropyl)-1,4-dioxaspiro[4.5]decane-8-carbaldehyde?
The canonical SMILES for (7R,8S)-8-methyl-7-(3-oxopropyl)-1,4-dioxaspiro[4.5]decane-8-carbaldehyde is C[C@]1(C=O)CCC2(C[C@H]1CCC=O)OCCO2.
What is the InChIKey of (7R,8S)-8-methyl-7-(3-oxopropyl)-1,4-dioxaspiro[4.5]decane-8-carbaldehyde?
The InChIKey is BUOZHYZZFJNBGT-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H20O4/c1-12(10-15)4-5-13(16-7-8-17-13)9-11(12)3-2-6-14/h6,10-11H,2-5,7-9H2,1H3/t11-,12-/m1/s1.
What are the key properties of (7R,8S)-8-methyl-7-(3-oxopropyl)-1,4-dioxaspiro[4.5]decane-8-carbaldehyde?
(7R,8S)-8-methyl-7-(3-oxopropyl)-1,4-dioxaspiro[4.5]decane-8-carbaldehyde has a molecular weight of 240.30 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S)-8-methyl-7-(3-oxopropyl)-1,4-dioxaspiro[4.5]decane-8-carbaldehyde is sourced from PubChem (CID 11770561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).