(5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]cyclohex-3-en-1-one

C14H20O3 — CID 15946673

IUPAC(5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]cyclohex-3-en-1-one
SMILESO=C1CC=C[C@H]([C@H]2COC3(CCCCC3)O2)C1
InChIInChI=1S/C14H20O3/c15-12-6-4-5-11(9-12)13-10-16-14(17-13)7-2-1-3-8-14/h4-5,11,13H,1-3,6-10H2/t11-,13+/m0/s1
InChIKeyFWEWKWHVCDCKGT-WCQYABFASA-N
MW236.31 g/mol
LogP2.60
Rot. Bonds1

About (5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]cyclohex-3-en-1-one

(5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]cyclohex-3-en-1-one (PubChem CID 15946673) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]cyclohex-3-en-1-one.

Molecular Properties

Compound Name(5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]cyclohex-3-en-1-one
PubChem CID15946673
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]cyclohex-3-en-1-one
SMILESO=C1CC=C[C@H]([C@H]2COC3(CCCCC3)O2)C1
InChIInChI=1S/C14H20O3/c15-12-6-4-5-11(9-12)13-10-16-14(17-13)7-2-1-3-8-14/h4-5,11,13H,1-3,6-10H2/t11-,13+/m0/s1
InChIKeyFWEWKWHVCDCKGT-WCQYABFASA-N
XLogP2.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]cyclohex-3-en-1-one?
The IUPAC name of (5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]cyclohex-3-en-1-one (CID 15946673) is (5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]cyclohex-3-en-1-one.
What is the SMILES notation for (5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]cyclohex-3-en-1-one?
The canonical SMILES for (5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]cyclohex-3-en-1-one is O=C1CC=C[C@H]([C@H]2COC3(CCCCC3)O2)C1.
What is the InChIKey of (5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]cyclohex-3-en-1-one?
The InChIKey is FWEWKWHVCDCKGT-WCQYABFASA-N. The full InChI is InChI=1S/C14H20O3/c15-12-6-4-5-11(9-12)13-10-16-14(17-13)7-2-1-3-8-14/h4-5,11,13H,1-3,6-10H2/t11-,13+/m0/s1.
What are the key properties of (5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]cyclohex-3-en-1-one?
(5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]cyclohex-3-en-1-one has a molecular weight of 236.31 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]cyclohex-3-en-1-one is sourced from PubChem (CID 15946673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).