methyl (3S,6R,9S)-6,9-bis(ethenyl)-3-methyl-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate

C15H20O4 — CID 10849207

IUPACmethyl (3S,6R,9S)-6,9-bis(ethenyl)-3-methyl-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate
SMILESC=C[C@@H]1CC[C@H](C=C)C12C[C@@](C)(C(=O)OC)C(=O)O2
InChIInChI=1S/C15H20O4/c1-5-10-7-8-11(6-2)15(10)9-14(3,12(16)18-4)13(17)19-15/h5-6,10-11H,1-2,7-9H2,3-4H3/t10-,11+,14-,15?/m0/s1
InChIKeyYZDQWCIDJNAIAM-QIBUSXHKSA-N
MW264.32 g/mol
LogP2.25
Rot. Bonds3

About methyl (3S,6R,9S)-6,9-bis(ethenyl)-3-methyl-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate

methyl (3S,6R,9S)-6,9-bis(ethenyl)-3-methyl-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate (PubChem CID 10849207) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl (3S,6R,9S)-6,9-bis(ethenyl)-3-methyl-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,6R,9S)-6,9-bis(ethenyl)-3-methyl-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate
PubChem CID10849207
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namemethyl (3S,6R,9S)-6,9-bis(ethenyl)-3-methyl-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate
SMILESC=C[C@@H]1CC[C@H](C=C)C12C[C@@](C)(C(=O)OC)C(=O)O2
InChIInChI=1S/C15H20O4/c1-5-10-7-8-11(6-2)15(10)9-14(3,12(16)18-4)13(17)19-15/h5-6,10-11H,1-2,7-9H2,3-4H3/t10-,11+,14-,15?/m0/s1
InChIKeyYZDQWCIDJNAIAM-QIBUSXHKSA-N
XLogP2.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (3S,6R,9S)-6,9-bis(ethenyl)-3-methyl-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate with MolForge

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Related Compounds

methyl (3aS,4R,6aR)-4-but-3-enyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 10705091
methyl (3aS,5S,6aR)-3-oxo-5-prop-2-enyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 10799154
methyl (3aS,6S,6aR)-6-ethenyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 10822332
methyl (6S,9S)-6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate
CID 11322659
Methyl 6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate
CID 72801077
cis-dimethyl (2S,4R)-4-ethenyl-3-methylidene-2-pentylcyclopentane-1,1-dicarboxylate
CID 102368832
methyl (1S,2R,3S)-1-(but-3-en-1-yl)-2-hydroxy-2,3-dimethylcyclopentane-1-carboxylate
CID 129011737
methyl (1S,2R,3R)-2-hydroxy-2-methyl-1-(penta-3,4-dien-1-yl)-3-vinylcyclopentane-1-carboxylate
CID 129011744
trans-dimethyl (3R,4S)-3-ethenyl-3-methyl-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 134965516
(3aS,6S,6aR)-6a-methylspiro[4,5-dihydro-3aH-cyclopenta[b]furan-6,3'-oxolane]-2'-one
CID 162418951
(3S,6S,9R)-3-butyl-6,9-bis(ethenyl)-1-oxaspiro[4.4]nonan-2-one
CID 10514719
Dimethyl 3-[(2-methylpropan-2-yl)oxymethyl]bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 89639121

Frequently Asked Questions

What is the IUPAC name of methyl (3S,6R,9S)-6,9-bis(ethenyl)-3-methyl-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate?
The IUPAC name of methyl (3S,6R,9S)-6,9-bis(ethenyl)-3-methyl-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate (CID 10849207) is methyl (3S,6R,9S)-6,9-bis(ethenyl)-3-methyl-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate.
What is the SMILES notation for methyl (3S,6R,9S)-6,9-bis(ethenyl)-3-methyl-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate?
The canonical SMILES for methyl (3S,6R,9S)-6,9-bis(ethenyl)-3-methyl-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate is C=C[C@@H]1CC[C@H](C=C)C12C[C@@](C)(C(=O)OC)C(=O)O2.
What is the InChIKey of methyl (3S,6R,9S)-6,9-bis(ethenyl)-3-methyl-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate?
The InChIKey is YZDQWCIDJNAIAM-QIBUSXHKSA-N. The full InChI is InChI=1S/C15H20O4/c1-5-10-7-8-11(6-2)15(10)9-14(3,12(16)18-4)13(17)19-15/h5-6,10-11H,1-2,7-9H2,3-4H3/t10-,11+,14-,15?/m0/s1.
What are the key properties of methyl (3S,6R,9S)-6,9-bis(ethenyl)-3-methyl-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate?
methyl (3S,6R,9S)-6,9-bis(ethenyl)-3-methyl-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate has a molecular weight of 264.32 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6R,9S)-6,9-bis(ethenyl)-3-methyl-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate is sourced from PubChem (CID 10849207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).