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

C14H18O4 — CID 11322659

IUPACmethyl (6S,9S)-6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate
SMILESC=C[C@@H]1CC[C@@H](C=C)C12CC(C(=O)OC)C(=O)O2
InChIInChI=1S/C14H18O4/c1-4-9-6-7-10(5-2)14(9)8-11(12(15)17-3)13(16)18-14/h4-5,9-11H,1-2,6-8H2,3H3/t9-,10-,11?/m1/s1
InChIKeyWODFGCLOMPXSQS-DIOIDXFWSA-N
MW250.29 g/mol
LogP1.86
Rot. Bonds3

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

methyl (6S,9S)-6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate (PubChem CID 11322659) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is methyl (6S,9S)-6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate.

Molecular Properties

Compound Namemethyl (6S,9S)-6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate
PubChem CID11322659
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namemethyl (6S,9S)-6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate
SMILESC=C[C@@H]1CC[C@@H](C=C)C12CC(C(=O)OC)C(=O)O2
InChIInChI=1S/C14H18O4/c1-4-9-6-7-10(5-2)14(9)8-11(12(15)17-3)13(16)18-14/h4-5,9-11H,1-2,6-8H2,3H3/t9-,10-,11?/m1/s1
InChIKeyWODFGCLOMPXSQS-DIOIDXFWSA-N
XLogP1.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.86
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

Curcumalactone
CID 15071433
(3S,5S,6S,9S)-6-methyl-3-propan-2-yl-9-prop-1-en-2-yl-1-oxaspiro[4.4]nonan-2-one
CID 101618788
1-Oxa-3-isopropyl-6-methyl-9-isopropenyl-spiro(4,4)nonan-2-one
CID 578234
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
(6S,9S)-6,9-bis(ethenyl)-1-oxaspiro[4.4]nonan-2-one
CID 11074246
6,9-Bis(ethenyl)-1-oxaspiro[4.4]nonan-2-one
CID 15111631
Methyl 6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate
CID 72801077
(9R)-6,9-bis(ethenyl)-1-oxaspiro[4.4]nonan-2-one
CID 135042809
(3aS,6S,6aR)-6a-methylspiro[4,5-dihydro-3aH-cyclopenta[b]furan-6,3'-oxolane]-2'-one
CID 162418951
Dimethyl 2-[1-(3-methyl-2-oxocyclopentyl)but-3-en-2-yl]propanedioate
CID 10401512

Frequently Asked Questions

What is the IUPAC name of methyl (6S,9S)-6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate?
The IUPAC name of methyl (6S,9S)-6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate (CID 11322659) is methyl (6S,9S)-6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate.
What is the SMILES notation for methyl (6S,9S)-6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate?
The canonical SMILES for methyl (6S,9S)-6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate is C=C[C@@H]1CC[C@@H](C=C)C12CC(C(=O)OC)C(=O)O2.
What is the InChIKey of methyl (6S,9S)-6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate?
The InChIKey is WODFGCLOMPXSQS-DIOIDXFWSA-N. The full InChI is InChI=1S/C14H18O4/c1-4-9-6-7-10(5-2)14(9)8-11(12(15)17-3)13(16)18-14/h4-5,9-11H,1-2,6-8H2,3H3/t9-,10-,11?/m1/s1.
What are the key properties of methyl (6S,9S)-6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate?
methyl (6S,9S)-6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate has a molecular weight of 250.29 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S,9S)-6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate is sourced from PubChem (CID 11322659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).