diethyl 2-[[(8S,9S)-8-ethenyl-1,4-dioxaspiro[4.4]nonan-9-yl]methyl]propanedioate

C17H26O6 — CID 11001929

IUPACdiethyl 2-[[(8S,9S)-8-ethenyl-1,4-dioxaspiro[4.4]nonan-9-yl]methyl]propanedioate
SMILESC=C[C@@H]1CCC2(OCCO2)[C@H]1CC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C17H26O6/c1-4-12-7-8-17(22-9-10-23-17)14(12)11-13(15(18)20-5-2)16(19)21-6-3/h4,12-14H,1,5-11H2,2-3H3/t12-,14+/m1/s1
InChIKeyADBWARZWHGHPES-OCCSQVGLSA-N
MW326.39 g/mol
LogP2.07
Rot. Bonds7

About diethyl 2-[[(8S,9S)-8-ethenyl-1,4-dioxaspiro[4.4]nonan-9-yl]methyl]propanedioate

diethyl 2-[[(8S,9S)-8-ethenyl-1,4-dioxaspiro[4.4]nonan-9-yl]methyl]propanedioate (PubChem CID 11001929) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is diethyl 2-[[(8S,9S)-8-ethenyl-1,4-dioxaspiro[4.4]nonan-9-yl]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(8S,9S)-8-ethenyl-1,4-dioxaspiro[4.4]nonan-9-yl]methyl]propanedioate
PubChem CID11001929
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Namediethyl 2-[[(8S,9S)-8-ethenyl-1,4-dioxaspiro[4.4]nonan-9-yl]methyl]propanedioate
SMILESC=C[C@@H]1CCC2(OCCO2)[C@H]1CC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C17H26O6/c1-4-12-7-8-17(22-9-10-23-17)14(12)11-13(15(18)20-5-2)16(19)21-6-3/h4,12-14H,1,5-11H2,2-3H3/t12-,14+/m1/s1
InChIKeyADBWARZWHGHPES-OCCSQVGLSA-N
XLogP2.07
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diethyl 2-[[(8S,9S)-8-ethenyl-1,4-dioxaspiro[4.4]nonan-9-yl]methyl]propanedioate with MolForge

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Related Compounds

methyl 2-[(8R,9R)-9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 10681510
methyl 2-[(8R,9R)-9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 10801860
methyl (E)-5-[(8R,9R)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-9-yl]pent-3-enoate
CID 11120530
ethyl (2S)-2-[(3'aR,6'aR)-2',2'-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,6a-tetrahydro-1H-pentalene]-3'a-yl]pent-4-enoate
CID 24754361
methyl 2-[(8R,9R)-9-[(2E)-penta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 101369012
methyl 2-[(8R,9R)-9-[(2E)-3-methylpenta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 101369022
methyl (Z)-5-[(8R,9R)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-9-yl]pent-3-enoate
CID 134898412
methyl (3aS,4R,5R,6aS)-4-ethenyl-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate
CID 134917868
methyl 2-[(8R,9R)-9-[(E)-5,5-dimethylhex-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 134983430
Methyl 2-(9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate
CID 85231002
methyl 2-[(8R,9R)-9-pent-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 91249302
Methyl 3-oxo-2-(9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)butanoate
CID 139765480

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(8S,9S)-8-ethenyl-1,4-dioxaspiro[4.4]nonan-9-yl]methyl]propanedioate?
The IUPAC name of diethyl 2-[[(8S,9S)-8-ethenyl-1,4-dioxaspiro[4.4]nonan-9-yl]methyl]propanedioate (CID 11001929) is diethyl 2-[[(8S,9S)-8-ethenyl-1,4-dioxaspiro[4.4]nonan-9-yl]methyl]propanedioate.
What is the SMILES notation for diethyl 2-[[(8S,9S)-8-ethenyl-1,4-dioxaspiro[4.4]nonan-9-yl]methyl]propanedioate?
The canonical SMILES for diethyl 2-[[(8S,9S)-8-ethenyl-1,4-dioxaspiro[4.4]nonan-9-yl]methyl]propanedioate is C=C[C@@H]1CCC2(OCCO2)[C@H]1CC(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(8S,9S)-8-ethenyl-1,4-dioxaspiro[4.4]nonan-9-yl]methyl]propanedioate?
The InChIKey is ADBWARZWHGHPES-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H26O6/c1-4-12-7-8-17(22-9-10-23-17)14(12)11-13(15(18)20-5-2)16(19)21-6-3/h4,12-14H,1,5-11H2,2-3H3/t12-,14+/m1/s1.
What are the key properties of diethyl 2-[[(8S,9S)-8-ethenyl-1,4-dioxaspiro[4.4]nonan-9-yl]methyl]propanedioate?
diethyl 2-[[(8S,9S)-8-ethenyl-1,4-dioxaspiro[4.4]nonan-9-yl]methyl]propanedioate has a molecular weight of 326.39 g/mol, XLogP of 2.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(8S,9S)-8-ethenyl-1,4-dioxaspiro[4.4]nonan-9-yl]methyl]propanedioate is sourced from PubChem (CID 11001929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).