methyl (3R,5S,6R,9R)-9-acetyl-6-ethenyl-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate

C17H24O5 — CID 11120394

IUPACmethyl (3R,5S,6R,9R)-9-acetyl-6-ethenyl-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate
SMILESC=C[C@H]1CC[C@@H](C(C)=O)[C@]12C[C@](C(=O)OC)(C(C)C)C(=O)O2
InChIInChI=1S/C17H24O5/c1-6-12-7-8-13(11(4)18)17(12)9-16(10(2)3,14(19)21-5)15(20)22-17/h6,10,12-13H,1,7-9H2,2-5H3/t12-,13-,16+,17-/m0/s1
InChIKeyVBXRUSYWWZAVMZ-CLROSIBMSA-N
MW308.37 g/mol
LogP2.29
Rot. Bonds4

About methyl (3R,5S,6R,9R)-9-acetyl-6-ethenyl-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate

methyl (3R,5S,6R,9R)-9-acetyl-6-ethenyl-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate (PubChem CID 11120394) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is methyl (3R,5S,6R,9R)-9-acetyl-6-ethenyl-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,5S,6R,9R)-9-acetyl-6-ethenyl-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate
PubChem CID11120394
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Namemethyl (3R,5S,6R,9R)-9-acetyl-6-ethenyl-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate
SMILESC=C[C@H]1CC[C@@H](C(C)=O)[C@]12C[C@](C(=O)OC)(C(C)C)C(=O)O2
InChIInChI=1S/C17H24O5/c1-6-12-7-8-13(11(4)18)17(12)9-16(10(2)3,14(19)21-5)15(20)22-17/h6,10,12-13H,1,7-9H2,2-5H3/t12-,13-,16+,17-/m0/s1
InChIKeyVBXRUSYWWZAVMZ-CLROSIBMSA-N
XLogP2.29
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (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 3-[(2R,5R)-2,5-bis(ethenyl)-1-methylcyclopentyl]-3-oxopropanoate
CID 11160714
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
(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
Dimethyl 2-[1-[2-(3-ethoxy-3-oxopropyl)-5-oxocyclopentyl]but-3-en-2-yl]propanedioate
CID 10090425
Diethyl 2-methyl-2-[1-(2-oxocyclopentyl)but-3-en-2-yl]propanedioate
CID 10267396

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5S,6R,9R)-9-acetyl-6-ethenyl-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate?
The IUPAC name of methyl (3R,5S,6R,9R)-9-acetyl-6-ethenyl-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate (CID 11120394) is methyl (3R,5S,6R,9R)-9-acetyl-6-ethenyl-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate.
What is the SMILES notation for methyl (3R,5S,6R,9R)-9-acetyl-6-ethenyl-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate?
The canonical SMILES for methyl (3R,5S,6R,9R)-9-acetyl-6-ethenyl-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate is C=C[C@H]1CC[C@@H](C(C)=O)[C@]12C[C@](C(=O)OC)(C(C)C)C(=O)O2.
What is the InChIKey of methyl (3R,5S,6R,9R)-9-acetyl-6-ethenyl-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate?
The InChIKey is VBXRUSYWWZAVMZ-CLROSIBMSA-N. The full InChI is InChI=1S/C17H24O5/c1-6-12-7-8-13(11(4)18)17(12)9-16(10(2)3,14(19)21-5)15(20)22-17/h6,10,12-13H,1,7-9H2,2-5H3/t12-,13-,16+,17-/m0/s1.
What are the key properties of methyl (3R,5S,6R,9R)-9-acetyl-6-ethenyl-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate?
methyl (3R,5S,6R,9R)-9-acetyl-6-ethenyl-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate has a molecular weight of 308.37 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5S,6R,9R)-9-acetyl-6-ethenyl-2-oxo-3-propan-2-yl-1-oxaspiro[4.4]nonane-3-carboxylate is sourced from PubChem (CID 11120394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).