methyl (2E)-2-[(2R,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-oxoethyl)cyclopentylidene]acetate

C15H22O5 — CID 134922685

IUPACmethyl (2E)-2-[(2R,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-oxoethyl)cyclopentylidene]acetate
SMILESCOC(=O)/C=C1\CC[C@H]([C@@H]2COC(C)(C)O2)[C@H]1CC=O
InChIInChI=1S/C15H22O5/c1-15(2)19-9-13(20-15)12-5-4-10(8-14(17)18-3)11(12)6-7-16/h7-8,11-13H,4-6,9H2,1-3H3/b10-8+/t11-,12-,13-/m0/s1
InChIKeyILZCSMNJCUGLSJ-YTRLOHGQSA-N
MW282.34 g/mol
LogP1.85
Rot. Bonds4

About methyl (2E)-2-[(2R,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-oxoethyl)cyclopentylidene]acetate

methyl (2E)-2-[(2R,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-oxoethyl)cyclopentylidene]acetate (PubChem CID 134922685) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl (2E)-2-[(2R,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-oxoethyl)cyclopentylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2R,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-oxoethyl)cyclopentylidene]acetate
PubChem CID134922685
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Namemethyl (2E)-2-[(2R,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-oxoethyl)cyclopentylidene]acetate
SMILESCOC(=O)/C=C1\CC[C@H]([C@@H]2COC(C)(C)O2)[C@H]1CC=O
InChIInChI=1S/C15H22O5/c1-15(2)19-9-13(20-15)12-5-4-10(8-14(17)18-3)11(12)6-7-16/h7-8,11-13H,4-6,9H2,1-3H3/b10-8+/t11-,12-,13-/m0/s1
InChIKeyILZCSMNJCUGLSJ-YTRLOHGQSA-N
XLogP1.85
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2R,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-oxoethyl)cyclopentylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2R,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-oxoethyl)cyclopentylidene]acetate (CID 134922685) is methyl (2E)-2-[(2R,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-oxoethyl)cyclopentylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2R,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-oxoethyl)cyclopentylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2R,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-oxoethyl)cyclopentylidene]acetate is COC(=O)/C=C1\CC[C@H]([C@@H]2COC(C)(C)O2)[C@H]1CC=O.
What is the InChIKey of methyl (2E)-2-[(2R,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-oxoethyl)cyclopentylidene]acetate?
The InChIKey is ILZCSMNJCUGLSJ-YTRLOHGQSA-N. The full InChI is InChI=1S/C15H22O5/c1-15(2)19-9-13(20-15)12-5-4-10(8-14(17)18-3)11(12)6-7-16/h7-8,11-13H,4-6,9H2,1-3H3/b10-8+/t11-,12-,13-/m0/s1.
What are the key properties of methyl (2E)-2-[(2R,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-oxoethyl)cyclopentylidene]acetate?
methyl (2E)-2-[(2R,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-oxoethyl)cyclopentylidene]acetate has a molecular weight of 282.34 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2R,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-oxoethyl)cyclopentylidene]acetate is sourced from PubChem (CID 134922685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).