methyl (2Z)-2-[(1R,4S)-1,4,8-triethyl-6-oxo-2,5-dioxatricyclo[5.2.1.04,10]decan-3-ylidene]acetate

C17H24O5 — CID 134961747

IUPACmethyl (2Z)-2-[(1R,4S)-1,4,8-triethyl-6-oxo-2,5-dioxatricyclo[5.2.1.04,10]decan-3-ylidene]acetate
SMILESCCC1C[C@@]2(CC)O/C(=C\C(=O)OC)[C@@]3(CC)OC(=O)C1C23
InChIInChI=1S/C17H24O5/c1-5-10-9-16(6-2)14-13(10)15(19)22-17(14,7-3)11(21-16)8-12(18)20-4/h8,10,13-14H,5-7,9H2,1-4H3/b11-8-/t10?,13?,14?,16-,17-/m1/s1
InChIKeyKDYHKOBFPGRFTR-JLZPEGRGSA-N
MW308.37 g/mol
LogP2.59
Rot. Bonds4

About methyl (2Z)-2-[(1R,4S)-1,4,8-triethyl-6-oxo-2,5-dioxatricyclo[5.2.1.04,10]decan-3-ylidene]acetate

methyl (2Z)-2-[(1R,4S)-1,4,8-triethyl-6-oxo-2,5-dioxatricyclo[5.2.1.04,10]decan-3-ylidene]acetate (PubChem CID 134961747) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is methyl (2Z)-2-[(1R,4S)-1,4,8-triethyl-6-oxo-2,5-dioxatricyclo[5.2.1.04,10]decan-3-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(1R,4S)-1,4,8-triethyl-6-oxo-2,5-dioxatricyclo[5.2.1.04,10]decan-3-ylidene]acetate
PubChem CID134961747
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Namemethyl (2Z)-2-[(1R,4S)-1,4,8-triethyl-6-oxo-2,5-dioxatricyclo[5.2.1.04,10]decan-3-ylidene]acetate
SMILESCCC1C[C@@]2(CC)O/C(=C\C(=O)OC)[C@@]3(CC)OC(=O)C1C23
InChIInChI=1S/C17H24O5/c1-5-10-9-16(6-2)14-13(10)15(19)22-17(14,7-3)11(21-16)8-12(18)20-4/h8,10,13-14H,5-7,9H2,1-4H3/b11-8-/t10?,13?,14?,16-,17-/m1/s1
InChIKeyKDYHKOBFPGRFTR-JLZPEGRGSA-N
XLogP2.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(1R,4S)-1,4,8-triethyl-6-oxo-2,5-dioxatricyclo[5.2.1.04,10]decan-3-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(1R,4S)-1,4,8-triethyl-6-oxo-2,5-dioxatricyclo[5.2.1.04,10]decan-3-ylidene]acetate (CID 134961747) is methyl (2Z)-2-[(1R,4S)-1,4,8-triethyl-6-oxo-2,5-dioxatricyclo[5.2.1.04,10]decan-3-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(1R,4S)-1,4,8-triethyl-6-oxo-2,5-dioxatricyclo[5.2.1.04,10]decan-3-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(1R,4S)-1,4,8-triethyl-6-oxo-2,5-dioxatricyclo[5.2.1.04,10]decan-3-ylidene]acetate is CCC1C[C@@]2(CC)O/C(=C\C(=O)OC)[C@@]3(CC)OC(=O)C1C23.
What is the InChIKey of methyl (2Z)-2-[(1R,4S)-1,4,8-triethyl-6-oxo-2,5-dioxatricyclo[5.2.1.04,10]decan-3-ylidene]acetate?
The InChIKey is KDYHKOBFPGRFTR-JLZPEGRGSA-N. The full InChI is InChI=1S/C17H24O5/c1-5-10-9-16(6-2)14-13(10)15(19)22-17(14,7-3)11(21-16)8-12(18)20-4/h8,10,13-14H,5-7,9H2,1-4H3/b11-8-/t10?,13?,14?,16-,17-/m1/s1.
What are the key properties of methyl (2Z)-2-[(1R,4S)-1,4,8-triethyl-6-oxo-2,5-dioxatricyclo[5.2.1.04,10]decan-3-ylidene]acetate?
methyl (2Z)-2-[(1R,4S)-1,4,8-triethyl-6-oxo-2,5-dioxatricyclo[5.2.1.04,10]decan-3-ylidene]acetate has a molecular weight of 308.37 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(1R,4S)-1,4,8-triethyl-6-oxo-2,5-dioxatricyclo[5.2.1.04,10]decan-3-ylidene]acetate is sourced from PubChem (CID 134961747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).