2-[(9S)-6,10-dioxaspiro[4.5]decan-9-yl]-2-methylpropanal

C12H20O3 — CID 57217983

IUPAC2-[(9S)-6,10-dioxaspiro[4.5]decan-9-yl]-2-methylpropanal
SMILESCC(C)(C=O)[C@@H]1CCOC2(CCCC2)O1
InChIInChI=1S/C12H20O3/c1-11(2,9-13)10-5-8-14-12(15-10)6-3-4-7-12/h9-10H,3-8H2,1-2H3/t10-/m0/s1
InChIKeyBYUVATPLAUSIOG-JTQLQIEISA-N
MW212.29 g/mol
LogP2.29
Rot. Bonds2

About 2-[(9S)-6,10-dioxaspiro[4.5]decan-9-yl]-2-methylpropanal

2-[(9S)-6,10-dioxaspiro[4.5]decan-9-yl]-2-methylpropanal (PubChem CID 57217983) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-[(9S)-6,10-dioxaspiro[4.5]decan-9-yl]-2-methylpropanal.

Molecular Properties

Compound Name2-[(9S)-6,10-dioxaspiro[4.5]decan-9-yl]-2-methylpropanal
PubChem CID57217983
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name2-[(9S)-6,10-dioxaspiro[4.5]decan-9-yl]-2-methylpropanal
SMILESCC(C)(C=O)[C@@H]1CCOC2(CCCC2)O1
InChIInChI=1S/C12H20O3/c1-11(2,9-13)10-5-8-14-12(15-10)6-3-4-7-12/h9-10H,3-8H2,1-2H3/t10-/m0/s1
InChIKeyBYUVATPLAUSIOG-JTQLQIEISA-N
XLogP2.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.29
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 2-[(9S)-6,10-dioxaspiro[4.5]decan-9-yl]-2-methylpropanal?
The IUPAC name of 2-[(9S)-6,10-dioxaspiro[4.5]decan-9-yl]-2-methylpropanal (CID 57217983) is 2-[(9S)-6,10-dioxaspiro[4.5]decan-9-yl]-2-methylpropanal.
What is the SMILES notation for 2-[(9S)-6,10-dioxaspiro[4.5]decan-9-yl]-2-methylpropanal?
The canonical SMILES for 2-[(9S)-6,10-dioxaspiro[4.5]decan-9-yl]-2-methylpropanal is CC(C)(C=O)[C@@H]1CCOC2(CCCC2)O1.
What is the InChIKey of 2-[(9S)-6,10-dioxaspiro[4.5]decan-9-yl]-2-methylpropanal?
The InChIKey is BYUVATPLAUSIOG-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20O3/c1-11(2,9-13)10-5-8-14-12(15-10)6-3-4-7-12/h9-10H,3-8H2,1-2H3/t10-/m0/s1.
What are the key properties of 2-[(9S)-6,10-dioxaspiro[4.5]decan-9-yl]-2-methylpropanal?
2-[(9S)-6,10-dioxaspiro[4.5]decan-9-yl]-2-methylpropanal has a molecular weight of 212.29 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S)-6,10-dioxaspiro[4.5]decan-9-yl]-2-methylpropanal is sourced from PubChem (CID 57217983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).