ethyl 2-[(1S,4S,5S,8S)-11-methylidene-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate

C14H20O4 — CID 138984488

IUPACethyl 2-[(1S,4S,5S,8S)-11-methylidene-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate
SMILESC=C1CO[C@H]2CC[C@@H]3[C@H](CC(=O)OCC)OC[C@]123
InChIInChI=1S/C14H20O4/c1-3-16-13(15)6-11-10-4-5-12-14(10,8-18-11)9(2)7-17-12/h10-12H,2-8H2,1H3/t10-,11+,12+,14-/m1/s1
InChIKeyCCILVLLZARGZIU-OWTLIXCDSA-N
MW252.31 g/mol
LogP1.69
Rot. Bonds3

About ethyl 2-[(1S,4S,5S,8S)-11-methylidene-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate

ethyl 2-[(1S,4S,5S,8S)-11-methylidene-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate (PubChem CID 138984488) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl 2-[(1S,4S,5S,8S)-11-methylidene-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,4S,5S,8S)-11-methylidene-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate
PubChem CID138984488
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Nameethyl 2-[(1S,4S,5S,8S)-11-methylidene-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate
SMILESC=C1CO[C@H]2CC[C@@H]3[C@H](CC(=O)OCC)OC[C@]123
InChIInChI=1S/C14H20O4/c1-3-16-13(15)6-11-10-4-5-12-14(10,8-18-11)9(2)7-17-12/h10-12H,2-8H2,1H3/t10-,11+,12+,14-/m1/s1
InChIKeyCCILVLLZARGZIU-OWTLIXCDSA-N
XLogP1.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[(1S,4S,5S,8S)-11-methylidene-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate with MolForge

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Related Compounds

ethyl 2-[(1S,4S,5S,8S)-11-(tributylstannylmethylidene)-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate
CID 138984479
1,3-Dimethyl-8-methylidene-6,11-dioxatetracyclo[8.4.0.02,12.05,9]tetradecane-7,14-dione
CID 69867686
diethyl 6a-methyl-3-methylidene-2-oxo-4,6-dihydro-3aH-cyclopenta[b]furan-5,5-dicarboxylate
CID 85068629
diethyl (3aR,6aR)-6a-methyl-3-methylidene-2-oxo-4,6-dihydro-3aH-cyclopenta[b]furan-5,5-dicarboxylate
CID 9922211
[(1S,3aS,4S,6aS)-4-methoxy-3a-methyl-6-methylidene-3-oxo-1,4,5,6a-tetrahydrocyclopenta[c]furan-1-yl]methyl 2,2-dimethylpropanoate
CID 10851457
[(1S,3aS,4R,6aS)-4-methoxy-3a-methyl-6-methylidene-3-oxo-1,4,5,6a-tetrahydrocyclopenta[c]furan-1-yl]methyl 2,2-dimethylpropanoate
CID 11130226
dimethyl (3aR,6aR)-6-methylidene-3,3a,5,6a-tetrahydro-2H-cyclopenta[b]furan-4,4-dicarboxylate
CID 46188971

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,4S,5S,8S)-11-methylidene-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate?
The IUPAC name of ethyl 2-[(1S,4S,5S,8S)-11-methylidene-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate (CID 138984488) is ethyl 2-[(1S,4S,5S,8S)-11-methylidene-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,4S,5S,8S)-11-methylidene-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,4S,5S,8S)-11-methylidene-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate is C=C1CO[C@H]2CC[C@@H]3[C@H](CC(=O)OCC)OC[C@]123.
What is the InChIKey of ethyl 2-[(1S,4S,5S,8S)-11-methylidene-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate?
The InChIKey is CCILVLLZARGZIU-OWTLIXCDSA-N. The full InChI is InChI=1S/C14H20O4/c1-3-16-13(15)6-11-10-4-5-12-14(10,8-18-11)9(2)7-17-12/h10-12H,2-8H2,1H3/t10-,11+,12+,14-/m1/s1.
What are the key properties of ethyl 2-[(1S,4S,5S,8S)-11-methylidene-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate?
ethyl 2-[(1S,4S,5S,8S)-11-methylidene-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate has a molecular weight of 252.31 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,4S,5S,8S)-11-methylidene-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate is sourced from PubChem (CID 138984488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).