(2S,3R)-2-hexyl-5-propyl-1-oxaspiro[2.4]hept-4-en-6-one

C15H24O2 — CID 71507136

IUPAC(2S,3R)-2-hexyl-5-propyl-1-oxaspiro[2.4]hept-4-en-6-one
SMILESCCCCCC[C@@H]1O[C@]12C=C(CCC)C(=O)C2
InChIInChI=1S/C15H24O2/c1-3-5-6-7-9-14-15(17-14)10-12(8-4-2)13(16)11-15/h10,14H,3-9,11H2,1-2H3/t14-,15-/m0/s1
InChIKeyKZZXHEATXCWPBI-GJZGRUSLSA-N
MW236.35 g/mol
LogP3.79
Rot. Bonds7

About (2S,3R)-2-hexyl-5-propyl-1-oxaspiro[2.4]hept-4-en-6-one

(2S,3R)-2-hexyl-5-propyl-1-oxaspiro[2.4]hept-4-en-6-one (PubChem CID 71507136) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (2S,3R)-2-hexyl-5-propyl-1-oxaspiro[2.4]hept-4-en-6-one.

Molecular Properties

Compound Name(2S,3R)-2-hexyl-5-propyl-1-oxaspiro[2.4]hept-4-en-6-one
PubChem CID71507136
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(2S,3R)-2-hexyl-5-propyl-1-oxaspiro[2.4]hept-4-en-6-one
SMILESCCCCCC[C@@H]1O[C@]12C=C(CCC)C(=O)C2
InChIInChI=1S/C15H24O2/c1-3-5-6-7-9-14-15(17-14)10-12(8-4-2)13(16)11-15/h10,14H,3-9,11H2,1-2H3/t14-,15-/m0/s1
InChIKeyKZZXHEATXCWPBI-GJZGRUSLSA-N
XLogP3.79
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Leptodienone B
CID 25110933
Leptodienone A
CID 25110932
methyl (1S,2E,6S,8S,11E)-1,3,8,16-tetramethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylate
CID 46881216
(E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-4-en-3-one
CID 102441804
methyl (1S,2E,6S,8S,11E)-3,8,16-trimethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylate
CID 46186116
1,10-Epoxygermacrone
CID 15139241
(1S,6E,10R)-1,7-dimethyl-4-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-3-one
CID 86279072
1,5,9-Trimethyl-12-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8-dien-3-one
CID 74423110
(1R,6Z,10S)-1,7-dimethyl-4-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-3-one
CID 101664155
(1R,6E,10S)-1,7-dimethyl-4-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-3-one
CID 162879791
methyl (1S,6S,8S)-3,8,16-trimethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylate
CID 162884105
(E,2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-4-en-3-one
CID 102441805

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-hexyl-5-propyl-1-oxaspiro[2.4]hept-4-en-6-one?
The IUPAC name of (2S,3R)-2-hexyl-5-propyl-1-oxaspiro[2.4]hept-4-en-6-one (CID 71507136) is (2S,3R)-2-hexyl-5-propyl-1-oxaspiro[2.4]hept-4-en-6-one.
What is the SMILES notation for (2S,3R)-2-hexyl-5-propyl-1-oxaspiro[2.4]hept-4-en-6-one?
The canonical SMILES for (2S,3R)-2-hexyl-5-propyl-1-oxaspiro[2.4]hept-4-en-6-one is CCCCCC[C@@H]1O[C@]12C=C(CCC)C(=O)C2.
What is the InChIKey of (2S,3R)-2-hexyl-5-propyl-1-oxaspiro[2.4]hept-4-en-6-one?
The InChIKey is KZZXHEATXCWPBI-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H24O2/c1-3-5-6-7-9-14-15(17-14)10-12(8-4-2)13(16)11-15/h10,14H,3-9,11H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of (2S,3R)-2-hexyl-5-propyl-1-oxaspiro[2.4]hept-4-en-6-one?
(2S,3R)-2-hexyl-5-propyl-1-oxaspiro[2.4]hept-4-en-6-one has a molecular weight of 236.35 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-hexyl-5-propyl-1-oxaspiro[2.4]hept-4-en-6-one is sourced from PubChem (CID 71507136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).