[(5S)-2,5,7-trimethyl-1,4-dioxospiro[5H-indene-6,1'-cyclopropane]-2-yl]methyl acetate

C17H20O4 — CID 118440090

IUPAC[(5S)-2,5,7-trimethyl-1,4-dioxospiro[5H-indene-6,1'-cyclopropane]-2-yl]methyl acetate
SMILESCC(=O)OCC1(C)C=C2C(=O)[C@@H](C)C3(CC3)C(C)=C2C1=O
InChIInChI=1S/C17H20O4/c1-9-13-12(14(19)10(2)17(9)5-6-17)7-16(4,15(13)20)8-21-11(3)18/h7,10H,5-6,8H2,1-4H3/t10-,16?/m1/s1
InChIKeyZPXMGVIBLSPCHK-HQNRFAHOSA-N
MW288.34 g/mol
LogP2.38
Rot. Bonds2

About [(5S)-2,5,7-trimethyl-1,4-dioxospiro[5H-indene-6,1'-cyclopropane]-2-yl]methyl acetate

[(5S)-2,5,7-trimethyl-1,4-dioxospiro[5H-indene-6,1'-cyclopropane]-2-yl]methyl acetate (PubChem CID 118440090) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is [(5S)-2,5,7-trimethyl-1,4-dioxospiro[5H-indene-6,1'-cyclopropane]-2-yl]methyl acetate.

Molecular Properties

Compound Name[(5S)-2,5,7-trimethyl-1,4-dioxospiro[5H-indene-6,1'-cyclopropane]-2-yl]methyl acetate
PubChem CID118440090
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name[(5S)-2,5,7-trimethyl-1,4-dioxospiro[5H-indene-6,1'-cyclopropane]-2-yl]methyl acetate
SMILESCC(=O)OCC1(C)C=C2C(=O)[C@@H](C)C3(CC3)C(C)=C2C1=O
InChIInChI=1S/C17H20O4/c1-9-13-12(14(19)10(2)17(9)5-6-17)7-16(4,15(13)20)8-21-11(3)18/h7,10H,5-6,8H2,1-4H3/t10-,16?/m1/s1
InChIKeyZPXMGVIBLSPCHK-HQNRFAHOSA-N
XLogP2.38
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(5S)-2,5,7-trimethyl-1,4-dioxospiro[5H-indene-6,1'-cyclopropane]-2-yl]methyl acetate?
The IUPAC name of [(5S)-2,5,7-trimethyl-1,4-dioxospiro[5H-indene-6,1'-cyclopropane]-2-yl]methyl acetate (CID 118440090) is [(5S)-2,5,7-trimethyl-1,4-dioxospiro[5H-indene-6,1'-cyclopropane]-2-yl]methyl acetate.
What is the SMILES notation for [(5S)-2,5,7-trimethyl-1,4-dioxospiro[5H-indene-6,1'-cyclopropane]-2-yl]methyl acetate?
The canonical SMILES for [(5S)-2,5,7-trimethyl-1,4-dioxospiro[5H-indene-6,1'-cyclopropane]-2-yl]methyl acetate is CC(=O)OCC1(C)C=C2C(=O)[C@@H](C)C3(CC3)C(C)=C2C1=O.
What is the InChIKey of [(5S)-2,5,7-trimethyl-1,4-dioxospiro[5H-indene-6,1'-cyclopropane]-2-yl]methyl acetate?
The InChIKey is ZPXMGVIBLSPCHK-HQNRFAHOSA-N. The full InChI is InChI=1S/C17H20O4/c1-9-13-12(14(19)10(2)17(9)5-6-17)7-16(4,15(13)20)8-21-11(3)18/h7,10H,5-6,8H2,1-4H3/t10-,16?/m1/s1.
What are the key properties of [(5S)-2,5,7-trimethyl-1,4-dioxospiro[5H-indene-6,1'-cyclopropane]-2-yl]methyl acetate?
[(5S)-2,5,7-trimethyl-1,4-dioxospiro[5H-indene-6,1'-cyclopropane]-2-yl]methyl acetate has a molecular weight of 288.34 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-2,5,7-trimethyl-1,4-dioxospiro[5H-indene-6,1'-cyclopropane]-2-yl]methyl acetate is sourced from PubChem (CID 118440090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).