(5R,8S)-8-but-3-enyl-9,9-dimethyl-2-oxaspiro[4.4]nonane-1,7-dione

C14H20O3 — CID 11020879

IUPAC(5R,8S)-8-but-3-enyl-9,9-dimethyl-2-oxaspiro[4.4]nonane-1,7-dione
SMILESC=CCC[C@@H]1C(=O)C[C@]2(CCOC2=O)C1(C)C
InChIInChI=1S/C14H20O3/c1-4-5-6-10-11(15)9-14(13(10,2)3)7-8-17-12(14)16/h4,10H,1,5-9H2,2-3H3/t10-,14+/m1/s1
InChIKeyLGDLCMVMUZNYGN-YGRLFVJLSA-N
MW236.31 g/mol
LogP2.50
Rot. Bonds3

About (5R,8S)-8-but-3-enyl-9,9-dimethyl-2-oxaspiro[4.4]nonane-1,7-dione

(5R,8S)-8-but-3-enyl-9,9-dimethyl-2-oxaspiro[4.4]nonane-1,7-dione (PubChem CID 11020879) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (5R,8S)-8-but-3-enyl-9,9-dimethyl-2-oxaspiro[4.4]nonane-1,7-dione.

Molecular Properties

Compound Name(5R,8S)-8-but-3-enyl-9,9-dimethyl-2-oxaspiro[4.4]nonane-1,7-dione
PubChem CID11020879
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(5R,8S)-8-but-3-enyl-9,9-dimethyl-2-oxaspiro[4.4]nonane-1,7-dione
SMILESC=CCC[C@@H]1C(=O)C[C@]2(CCOC2=O)C1(C)C
InChIInChI=1S/C14H20O3/c1-4-5-6-10-11(15)9-14(13(10,2)3)7-8-17-12(14)16/h4,10H,1,5-9H2,2-3H3/t10-,14+/m1/s1
InChIKeyLGDLCMVMUZNYGN-YGRLFVJLSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5R,8S)-8-but-3-enyl-9,9-dimethyl-2-oxaspiro[4.4]nonane-1,7-dione with MolForge

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Related Compounds

methyl 2-[(1S,2S)-2-ethenyl-1-methyl-5-oxocyclopentyl]acetate
CID 15689885
Ethyl 2-(2-ethenyl-1-methyl-5-oxocyclopentyl)acetate
CID 134901193
(3aR,6aR)-4,4,6,6-tetraallyl-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one
CID 480091
ethyl (3aR,7S,7aS)-7-methyl-1-oxo-7-prop-2-enyl-2,3,4,5,6,7a-hexahydroindene-3a-carboxylate
CID 11149740
(3aR,4R,6aS)-5,5-dimethyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 14482484
methyl (3S)-3-[(1R)-4,4-dimethyl-2-oxo-1-prop-2-enylcyclopentyl]butanoate
CID 134860923
Dimethyl 3-acetyl-4-ethenylcyclopentane-1,1-dicarboxylate
CID 134900450
methyl (3aS,6aS)-6-methyl-2-oxo-6a-propan-2-yl-3,4-dihydro-1H-pentalene-3a-carboxylate
CID 134922518
Ethyl 2-(2-oxocyclopentyl)pent-4-enoate
CID 134924135
ethyl 3-[(1R)-2-oxo-1-prop-2-enylcyclopentyl]propanoate
CID 134953590
methyl (3aS,6aS)-6a-ethenyl-6-methyl-2-oxo-3,4-dihydro-1H-pentalene-3a-carboxylate
CID 134987763
(3aS,3bS,6R,6aR,7aS)-6-methyl-3b-prop-2-enyl-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-1,5-dione
CID 168327970

Frequently Asked Questions

What is the IUPAC name of (5R,8S)-8-but-3-enyl-9,9-dimethyl-2-oxaspiro[4.4]nonane-1,7-dione?
The IUPAC name of (5R,8S)-8-but-3-enyl-9,9-dimethyl-2-oxaspiro[4.4]nonane-1,7-dione (CID 11020879) is (5R,8S)-8-but-3-enyl-9,9-dimethyl-2-oxaspiro[4.4]nonane-1,7-dione.
What is the SMILES notation for (5R,8S)-8-but-3-enyl-9,9-dimethyl-2-oxaspiro[4.4]nonane-1,7-dione?
The canonical SMILES for (5R,8S)-8-but-3-enyl-9,9-dimethyl-2-oxaspiro[4.4]nonane-1,7-dione is C=CCC[C@@H]1C(=O)C[C@]2(CCOC2=O)C1(C)C.
What is the InChIKey of (5R,8S)-8-but-3-enyl-9,9-dimethyl-2-oxaspiro[4.4]nonane-1,7-dione?
The InChIKey is LGDLCMVMUZNYGN-YGRLFVJLSA-N. The full InChI is InChI=1S/C14H20O3/c1-4-5-6-10-11(15)9-14(13(10,2)3)7-8-17-12(14)16/h4,10H,1,5-9H2,2-3H3/t10-,14+/m1/s1.
What are the key properties of (5R,8S)-8-but-3-enyl-9,9-dimethyl-2-oxaspiro[4.4]nonane-1,7-dione?
(5R,8S)-8-but-3-enyl-9,9-dimethyl-2-oxaspiro[4.4]nonane-1,7-dione has a molecular weight of 236.31 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-8-but-3-enyl-9,9-dimethyl-2-oxaspiro[4.4]nonane-1,7-dione is sourced from PubChem (CID 11020879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).