methyl 2-[(8R,9R)-9-(2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-8-yl]acetate

C12H18O5 — CID 10681625

IUPACmethyl 2-[(8R,9R)-9-(2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
SMILESCOC(=O)C[C@H]1CCC2(OCCO2)[C@@H]1CC=O
InChIInChI=1S/C12H18O5/c1-15-11(14)8-9-2-4-12(10(9)3-5-13)16-6-7-17-12/h5,9-10H,2-4,6-8H2,1H3/t9-,10-/m1/s1
InChIKeyGEUIQARXRSJVCW-NXEZZACHSA-N
MW242.27 g/mol
LogP0.91
Rot. Bonds4

About methyl 2-[(8R,9R)-9-(2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-8-yl]acetate

methyl 2-[(8R,9R)-9-(2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-8-yl]acetate (PubChem CID 10681625) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is methyl 2-[(8R,9R)-9-(2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-8-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(8R,9R)-9-(2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
PubChem CID10681625
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namemethyl 2-[(8R,9R)-9-(2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
SMILESCOC(=O)C[C@H]1CCC2(OCCO2)[C@@H]1CC=O
InChIInChI=1S/C12H18O5/c1-15-11(14)8-9-2-4-12(10(9)3-5-13)16-6-7-17-12/h5,9-10H,2-4,6-8H2,1H3/t9-,10-/m1/s1
InChIKeyGEUIQARXRSJVCW-NXEZZACHSA-N
XLogP0.91
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(8R,9R)-9-(2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-8-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

3-(1,4-Dioxaspiro[4.4]non-6-yl)propionic acid methyl ester
CID 10798675
Propanoic acid, 3-(2,3,6-trimethyl-1,4-dioxaspiro[4.4]non-7-yl)-, methyl ester
CID 581270
1,4-Dioxaspiro[4.4]nonane-6-propanoicacid
CID 10799962
(1'S,4'aR,7'aR)-1'-methylspiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-3'-one
CID 14467427
Ethyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-2-methylpropanoate
CID 135011047
Tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-methylbutanoate
CID 135011234
Tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)butanoate
CID 135038740
Tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)propanoate
CID 135038779
Cyclopentane, 1-(S)-(2-methyl-1,3-dioxolan-2-yl)-2-(R)-(methoxycarbonylmethyl)-4-(R)-(2-methoxyethoxymethoxy)-
CID 560016
Cyclopentane, 1-(S)-(2-methyl-1,3-dioxolan-2-yl)-2-(R)-formylmethyl-4-(R)-(2-methoxyethoxymethoxy)-
CID 560017
1,4-Dioxaspiro[4.4]nonane-7,8-dicarboxylic acid, diethyl ester
CID 588504
(1R,3aS,5R,6aR)-5-(2-methoxyethoxymethoxy)-1-(3-methoxypropyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
CID 10040592

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(8R,9R)-9-(2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-8-yl]acetate?
The IUPAC name of methyl 2-[(8R,9R)-9-(2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-8-yl]acetate (CID 10681625) is methyl 2-[(8R,9R)-9-(2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-8-yl]acetate.
What is the SMILES notation for methyl 2-[(8R,9R)-9-(2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-8-yl]acetate?
The canonical SMILES for methyl 2-[(8R,9R)-9-(2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-8-yl]acetate is COC(=O)C[C@H]1CCC2(OCCO2)[C@@H]1CC=O.
What is the InChIKey of methyl 2-[(8R,9R)-9-(2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-8-yl]acetate?
The InChIKey is GEUIQARXRSJVCW-NXEZZACHSA-N. The full InChI is InChI=1S/C12H18O5/c1-15-11(14)8-9-2-4-12(10(9)3-5-13)16-6-7-17-12/h5,9-10H,2-4,6-8H2,1H3/t9-,10-/m1/s1.
What are the key properties of methyl 2-[(8R,9R)-9-(2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-8-yl]acetate?
methyl 2-[(8R,9R)-9-(2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-8-yl]acetate has a molecular weight of 242.27 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(8R,9R)-9-(2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-8-yl]acetate is sourced from PubChem (CID 10681625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).