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

C17H24O4 — CID 10541676

IUPACmethyl (3R,6S,9R)-6,9-bis(ethenyl)-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate
SMILESC=C[C@@H]1CC[C@H](C=C)C12C[C@](C(=O)OC)(C(C)C)C(=O)O2
InChIInChI=1S/C17H24O4/c1-6-12-8-9-13(7-2)17(12)10-16(11(3)4,14(18)20-5)15(19)21-17/h6-7,11-13H,1-2,8-10H2,3-5H3/t12-,13+,16-,17?/m1/s1
InChIKeyOXSJKTKUAUQCGC-RIRPEUGRSA-N
MW292.38 g/mol
LogP2.89
Rot. Bonds4

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

methyl (3R,6S,9R)-6,9-bis(ethenyl)-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate (PubChem CID 10541676) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is methyl (3R,6S,9R)-6,9-bis(ethenyl)-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,6S,9R)-6,9-bis(ethenyl)-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate
PubChem CID10541676
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namemethyl (3R,6S,9R)-6,9-bis(ethenyl)-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate
SMILESC=C[C@@H]1CC[C@H](C=C)C12C[C@](C(=O)OC)(C(C)C)C(=O)O2
InChIInChI=1S/C17H24O4/c1-6-12-8-9-13(7-2)17(12)10-16(11(3)4,14(18)20-5)15(19)21-17/h6-7,11-13H,1-2,8-10H2,3-5H3/t12-,13+,16-,17?/m1/s1
InChIKeyOXSJKTKUAUQCGC-RIRPEUGRSA-N
XLogP2.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.89
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'}

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Related Compounds

methyl (3R,6R,9S)-6,9-diacetyl-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate
CID 11834292
methyl (3R,6S,9S)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate
CID 101093997
methyl (3R,6S,9S)-6,9-bis(ethenyl)-3-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate
CID 10619907
methyl (1R,2S,5S,6R,15S,16R)-2-ethenyl-11-methoxy-17-oxo-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9(14),10,12-triene-16-carboxylate
CID 10786138
dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 10464992
methyl 2-ethenyl-1-trimethylsilylcyclopropane-1-carboxylate
CID 10856457
dimethyl 2-ethenylcyclopentane-1,1-dicarboxylate
CID 10703747
(3S,6S,9S)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]-6,9-bis(ethenyl)-1-oxaspiro[4.4]nonan-2-one
CID 11559916
methyl 3-oxo-2-propan-2-yl-1H-indene-2-carboxylate
CID 13461881
methyl 2-methyl-4-oxo-1-propan-2-ylcyclohex-2-ene-1-carboxylate
CID 131859536
(3R,6R,9R)-6,9-bis(ethenyl)-3-ethyl-1-oxaspiro[4.4]nonan-2-one
CID 102329754
methyl 2-ethenyl-5-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate
CID 24977081

Frequently Asked Questions

What is the IUPAC name of methyl (3R,6S,9R)-6,9-bis(ethenyl)-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate?
The IUPAC name of methyl (3R,6S,9R)-6,9-bis(ethenyl)-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate (CID 10541676) is methyl (3R,6S,9R)-6,9-bis(ethenyl)-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate.
What is the SMILES notation for methyl (3R,6S,9R)-6,9-bis(ethenyl)-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate?
The canonical SMILES for methyl (3R,6S,9R)-6,9-bis(ethenyl)-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate is C=C[C@@H]1CC[C@H](C=C)C12C[C@](C(=O)OC)(C(C)C)C(=O)O2.
What is the InChIKey of methyl (3R,6S,9R)-6,9-bis(ethenyl)-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate?
The InChIKey is OXSJKTKUAUQCGC-RIRPEUGRSA-N. The full InChI is InChI=1S/C17H24O4/c1-6-12-8-9-13(7-2)17(12)10-16(11(3)4,14(18)20-5)15(19)21-17/h6-7,11-13H,1-2,8-10H2,3-5H3/t12-,13+,16-,17?/m1/s1.
What are the key properties of methyl (3R,6S,9R)-6,9-bis(ethenyl)-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate?
methyl (3R,6S,9R)-6,9-bis(ethenyl)-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate has a molecular weight of 292.38 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,6S,9R)-6,9-bis(ethenyl)-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate is sourced from PubChem (CID 10541676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).