2-[[(5S)-2-ethyl-5,7-dimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]methoxy]ethyl acetate

C20H26O4 — CID 118440053

IUPAC2-[[(5S)-2-ethyl-5,7-dimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]methoxy]ethyl acetate
SMILESCCC1=C(COCCOC(C)=O)C2=C(C)C3(CC3)[C@H](C)C(=O)C2=C1
InChIInChI=1S/C20H26O4/c1-5-15-10-16-18(17(15)11-23-8-9-24-14(4)21)12(2)20(6-7-20)13(3)19(16)22/h10,13H,5-9,11H2,1-4H3/t13-/m1/s1
InChIKeyGBIFRSWAXGOPTI-CYBMUJFWSA-N
MW330.42 g/mol
LogP3.53
Rot. Bonds6

About 2-[[(5S)-2-ethyl-5,7-dimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]methoxy]ethyl acetate

2-[[(5S)-2-ethyl-5,7-dimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]methoxy]ethyl acetate (PubChem CID 118440053) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is 2-[[(5S)-2-ethyl-5,7-dimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]methoxy]ethyl acetate.

Molecular Properties

Compound Name2-[[(5S)-2-ethyl-5,7-dimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]methoxy]ethyl acetate
PubChem CID118440053
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name2-[[(5S)-2-ethyl-5,7-dimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]methoxy]ethyl acetate
SMILESCCC1=C(COCCOC(C)=O)C2=C(C)C3(CC3)[C@H](C)C(=O)C2=C1
InChIInChI=1S/C20H26O4/c1-5-15-10-16-18(17(15)11-23-8-9-24-14(4)21)12(2)20(6-7-20)13(3)19(16)22/h10,13H,5-9,11H2,1-4H3/t13-/m1/s1
InChIKeyGBIFRSWAXGOPTI-CYBMUJFWSA-N
XLogP3.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[(5S)-2-ethyl-5,7-dimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]methoxy]ethyl acetate with MolForge

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Related Compounds

3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl acetate
CID 121458934
2-[[(5'R)-2'-ethyl-5'-hydroxy-5',7'-dimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methoxy]ethyl acetate
CID 146658190
[(5'R)-1'-(acetyloxymethyl)-5'-hydroxy-5',7'-dimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-2'-yl]methyl acetate
CID 15463319
2-(2-butoxyethoxy)ethyl acetate;methane
CID 87739734
2-(2-butoxyethoxy)ethyl acetate;2-butoxyethyl acetate
CID 158130160
2-[2-[2-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl acetate
CID 6428192
2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl acetate
CID 91699049
2-(3-sulfanylpropoxy)ethyl acetate
CID 171581130
1-ethoxy-2-(2-ethoxyethoxy)ethane;2-methoxyethyl acetate
CID 159055885
2-(2-ethoxyethoxy)ethyl acetate;2-(2-propoxyethoxy)ethyl acetate
CID 162060487
2-butoxyethyl acetate;silver
CID 87311971
butyl 4-(2-acetyloxyethoxy)butanoate;1,4-xylene
CID 67946449

Frequently Asked Questions

What is the IUPAC name of 2-[[(5S)-2-ethyl-5,7-dimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]methoxy]ethyl acetate?
The IUPAC name of 2-[[(5S)-2-ethyl-5,7-dimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]methoxy]ethyl acetate (CID 118440053) is 2-[[(5S)-2-ethyl-5,7-dimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]methoxy]ethyl acetate.
What is the SMILES notation for 2-[[(5S)-2-ethyl-5,7-dimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]methoxy]ethyl acetate?
The canonical SMILES for 2-[[(5S)-2-ethyl-5,7-dimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]methoxy]ethyl acetate is CCC1=C(COCCOC(C)=O)C2=C(C)C3(CC3)[C@H](C)C(=O)C2=C1.
What is the InChIKey of 2-[[(5S)-2-ethyl-5,7-dimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]methoxy]ethyl acetate?
The InChIKey is GBIFRSWAXGOPTI-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H26O4/c1-5-15-10-16-18(17(15)11-23-8-9-24-14(4)21)12(2)20(6-7-20)13(3)19(16)22/h10,13H,5-9,11H2,1-4H3/t13-/m1/s1.
What are the key properties of 2-[[(5S)-2-ethyl-5,7-dimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]methoxy]ethyl acetate?
2-[[(5S)-2-ethyl-5,7-dimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]methoxy]ethyl acetate has a molecular weight of 330.42 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5S)-2-ethyl-5,7-dimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]methoxy]ethyl acetate is sourced from PubChem (CID 118440053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).