(3R,6S,7S)-6-ethenyl-2,2,6-trimethyl-7-prop-1-en-2-yl-1-oxaspiro[2.5]octan-4-one

C15H22O2 — CID 53309863

IUPAC(3R,6S,7S)-6-ethenyl-2,2,6-trimethyl-7-prop-1-en-2-yl-1-oxaspiro[2.5]octan-4-one
SMILESC=C[C@]1(C)CC(=O)[C@]2(C[C@H]1C(=C)C)OC2(C)C
InChIInChI=1S/C15H22O2/c1-7-14(6)9-12(16)15(13(4,5)17-15)8-11(14)10(2)3/h7,11H,1-2,8-9H2,3-6H3/t11-,14+,15-/m0/s1
InChIKeyFYUITKHBDMUWGH-GLQYFDAESA-N
MW234.34 g/mol
LogP3.28
Rot. Bonds2

About (3R,6S,7S)-6-ethenyl-2,2,6-trimethyl-7-prop-1-en-2-yl-1-oxaspiro[2.5]octan-4-one

(3R,6S,7S)-6-ethenyl-2,2,6-trimethyl-7-prop-1-en-2-yl-1-oxaspiro[2.5]octan-4-one (PubChem CID 53309863) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (3R,6S,7S)-6-ethenyl-2,2,6-trimethyl-7-prop-1-en-2-yl-1-oxaspiro[2.5]octan-4-one.

Molecular Properties

Compound Name(3R,6S,7S)-6-ethenyl-2,2,6-trimethyl-7-prop-1-en-2-yl-1-oxaspiro[2.5]octan-4-one
PubChem CID53309863
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(3R,6S,7S)-6-ethenyl-2,2,6-trimethyl-7-prop-1-en-2-yl-1-oxaspiro[2.5]octan-4-one
SMILESC=C[C@]1(C)CC(=O)[C@]2(C[C@H]1C(=C)C)OC2(C)C
InChIInChI=1S/C15H22O2/c1-7-14(6)9-12(16)15(13(4,5)17-15)8-11(14)10(2)3/h7,11H,1-2,8-9H2,3-6H3/t11-,14+,15-/m0/s1
InChIKeyFYUITKHBDMUWGH-GLQYFDAESA-N
XLogP3.28
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3aR,5R,6R,7aS)-6-ethenyl-6-methyl-3-methylidene-5-prop-1-en-2-yl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one
CID 163100038
[(4R,5R)-5-ethenyl-5-methyl-4-prop-1-en-2-ylcyclohexen-1-yl] acetate
CID 11074921
(1R,4S,5S,6R)-6-but-3-enyl-1,5-dimethyl-4-prop-1-en-2-yl-5-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 11403094
(1-hydroxy-1,3',3',4a-tetramethyl-6-oxospiro[2,3,4,5,8,8a-hexahydronaphthalene-7,2'-oxirane]-2-yl) 2-methylbut-2-enoate
CID 162955721
1-(2,2,5,5-tetramethyloxolan-3-yl)but-3-en-1-one
CID 114622545
(1R,2S,4R)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane
CID 641756
(6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one
CID 5316218
(3S,3aR,4S,6S,7S,7aR)-6-ethenyl-4-hydroxy-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 131883150
trans-(2R,3S)-3-ethenyl-3-methyl-6-propan-2-ylidene-2-prop-1-en-2-ylcyclohexan-1-one
CID 22294567
2,2-dimethyl-3-prop-1-en-2-ylcyclohexan-1-one
CID 89031619
(1S,2R,4S,5R)-4-hydroxy-1-(hydroxymethyl)-5-methyl-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-8-one
CID 101334318
5-ethenyl-2-hydroxy-5-methyl-2-propan-2-yl-6-prop-1-en-2-ylcyclohexan-1-one
CID 162987528

Frequently Asked Questions

What is the IUPAC name of (3R,6S,7S)-6-ethenyl-2,2,6-trimethyl-7-prop-1-en-2-yl-1-oxaspiro[2.5]octan-4-one?
The IUPAC name of (3R,6S,7S)-6-ethenyl-2,2,6-trimethyl-7-prop-1-en-2-yl-1-oxaspiro[2.5]octan-4-one (CID 53309863) is (3R,6S,7S)-6-ethenyl-2,2,6-trimethyl-7-prop-1-en-2-yl-1-oxaspiro[2.5]octan-4-one.
What is the SMILES notation for (3R,6S,7S)-6-ethenyl-2,2,6-trimethyl-7-prop-1-en-2-yl-1-oxaspiro[2.5]octan-4-one?
The canonical SMILES for (3R,6S,7S)-6-ethenyl-2,2,6-trimethyl-7-prop-1-en-2-yl-1-oxaspiro[2.5]octan-4-one is C=C[C@]1(C)CC(=O)[C@]2(C[C@H]1C(=C)C)OC2(C)C.
What is the InChIKey of (3R,6S,7S)-6-ethenyl-2,2,6-trimethyl-7-prop-1-en-2-yl-1-oxaspiro[2.5]octan-4-one?
The InChIKey is FYUITKHBDMUWGH-GLQYFDAESA-N. The full InChI is InChI=1S/C15H22O2/c1-7-14(6)9-12(16)15(13(4,5)17-15)8-11(14)10(2)3/h7,11H,1-2,8-9H2,3-6H3/t11-,14+,15-/m0/s1.
What are the key properties of (3R,6S,7S)-6-ethenyl-2,2,6-trimethyl-7-prop-1-en-2-yl-1-oxaspiro[2.5]octan-4-one?
(3R,6S,7S)-6-ethenyl-2,2,6-trimethyl-7-prop-1-en-2-yl-1-oxaspiro[2.5]octan-4-one has a molecular weight of 234.34 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,7S)-6-ethenyl-2,2,6-trimethyl-7-prop-1-en-2-yl-1-oxaspiro[2.5]octan-4-one is sourced from PubChem (CID 53309863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).