methyl (E)-5-[(8R,9R)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-9-yl]pent-3-enoate

C16H24O6 — CID 11120530

IUPACmethyl (E)-5-[(8R,9R)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-9-yl]pent-3-enoate
SMILESCOC(=O)C/C=C/C[C@@H]1[C@@H](CC(=O)OC)CCC12OCCO2
InChIInChI=1S/C16H24O6/c1-19-14(17)6-4-3-5-13-12(11-15(18)20-2)7-8-16(13)21-9-10-22-16/h3-4,12-13H,5-11H2,1-2H3/b4-3+/t12-,13-/m1/s1
InChIKeyAQPJQACMRSNCOI-CDJBXZAQSA-N
MW312.36 g/mol
LogP1.83
Rot. Bonds6

About methyl (E)-5-[(8R,9R)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-9-yl]pent-3-enoate

methyl (E)-5-[(8R,9R)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-9-yl]pent-3-enoate (PubChem CID 11120530) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is methyl (E)-5-[(8R,9R)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-9-yl]pent-3-enoate.

Molecular Properties

Compound Namemethyl (E)-5-[(8R,9R)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-9-yl]pent-3-enoate
PubChem CID11120530
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Namemethyl (E)-5-[(8R,9R)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-9-yl]pent-3-enoate
SMILESCOC(=O)C/C=C/C[C@@H]1[C@@H](CC(=O)OC)CCC12OCCO2
InChIInChI=1S/C16H24O6/c1-19-14(17)6-4-3-5-13-12(11-15(18)20-2)7-8-16(13)21-9-10-22-16/h3-4,12-13H,5-11H2,1-2H3/b4-3+/t12-,13-/m1/s1
InChIKeyAQPJQACMRSNCOI-CDJBXZAQSA-N
XLogP1.83
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (E)-5-[(8R,9R)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-9-yl]pent-3-enoate with MolForge

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Related Compounds

2-[(8R,9R)-9-pent-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethanol
CID 90741490
ethyl 2-(9-hexyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate
CID 139765484
methyl (Z)-5-(oxan-3-yl)pent-3-enoate
CID 117267802
methyl 5-[2-[(3R)-3-hydroxybutyl]-1,3-dioxolan-2-yl]pent-3-enoate
CID 135039827
ethane;methyl 9-(2-methoxy-2-oxoethyl)-1,5-dioxaspiro[5.5]undecane-10-carboxylate
CID 142951724
methyl (E)-6-oxohept-3-enoate
CID 58421988
methyl 7-[(8S,9R)-8-hydroxy-1,4-dioxaspiro[4.4]nonan-9-yl]-7-oxoheptanoate
CID 23239275
methyl (Z)-7-[(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoate
CID 13240967
(6S,7S,8R)-6-(hydroxymethyl)-7-methoxy-1,4-dioxaspiro[4.5]decan-8-ol
CID 102463401
methyl 2-[2-(2-methoxy-2-oxoethyl)cycloheptyl]acetate
CID 12704967
methyl 2-(3-methyl-2-pent-2-enylcyclopentyl)acetate
CID 72593148
methyl (E)-4-[(1S,6R)-7-bicyclo[4.1.0]heptanyl]but-3-enoate
CID 101139160

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-[(8R,9R)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-9-yl]pent-3-enoate?
The IUPAC name of methyl (E)-5-[(8R,9R)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-9-yl]pent-3-enoate (CID 11120530) is methyl (E)-5-[(8R,9R)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-9-yl]pent-3-enoate.
What is the SMILES notation for methyl (E)-5-[(8R,9R)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-9-yl]pent-3-enoate?
The canonical SMILES for methyl (E)-5-[(8R,9R)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-9-yl]pent-3-enoate is COC(=O)C/C=C/C[C@@H]1[C@@H](CC(=O)OC)CCC12OCCO2.
What is the InChIKey of methyl (E)-5-[(8R,9R)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-9-yl]pent-3-enoate?
The InChIKey is AQPJQACMRSNCOI-CDJBXZAQSA-N. The full InChI is InChI=1S/C16H24O6/c1-19-14(17)6-4-3-5-13-12(11-15(18)20-2)7-8-16(13)21-9-10-22-16/h3-4,12-13H,5-11H2,1-2H3/b4-3+/t12-,13-/m1/s1.
What are the key properties of methyl (E)-5-[(8R,9R)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-9-yl]pent-3-enoate?
methyl (E)-5-[(8R,9R)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-9-yl]pent-3-enoate has a molecular weight of 312.36 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-[(8R,9R)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-9-yl]pent-3-enoate is sourced from PubChem (CID 11120530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).