3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl acetate

C19H24O3 — CID 121458934

IUPAC3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl acetate
SMILESCC(=O)OCCCC1=C(C)C=C2C(=O)[C@@H](C)C3(CC3)C(C)=C21
InChIInChI=1S/C19H24O3/c1-11-10-16-17(15(11)6-5-9-22-14(4)20)12(2)19(7-8-19)13(3)18(16)21/h10,13H,5-9H2,1-4H3/t13-/m1/s1
InChIKeyRDZLFQUHMPJUEU-CYBMUJFWSA-N
MW300.40 g/mol
LogP3.90
Rot. Bonds4

About 3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl acetate

3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl acetate (PubChem CID 121458934) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is 3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl acetate.

Molecular Properties

Compound Name3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl acetate
PubChem CID121458934
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl acetate
SMILESCC(=O)OCCCC1=C(C)C=C2C(=O)[C@@H](C)C3(CC3)C(C)=C21
InChIInChI=1S/C19H24O3/c1-11-10-16-17(15(11)6-5-9-22-14(4)20)12(2)19(7-8-19)13(3)18(16)21/h10,13H,5-9H2,1-4H3/t13-/m1/s1
InChIKeyRDZLFQUHMPJUEU-CYBMUJFWSA-N
XLogP3.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(5S)-2-ethyl-5,7-dimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]methoxy]ethyl acetate
CID 118440053
2-[[(5'R)-2'-ethyl-5'-hydroxy-5',7'-dimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methoxy]ethyl acetate
CID 146658190
[3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propylideneamino] acetate
CID 146658212
11-acetyloxyundecyl acetate
CID 87784419
[(5'R)-1'-(acetyloxymethyl)-5'-hydroxy-5',7'-dimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-2'-yl]methyl acetate
CID 15463319
14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl acetate
CID 170990166
3-[(4bS,8aR,9R)-1,9-dihydroxy-4b,7,8-trimethyl-3,4-dioxo-6,8a,9,10-tetrahydro-5H-phenanthren-2-yl]propyl acetate
CID 163041870
methane;4-methoxybutyl acetate
CID 160669604
5-(1-tert-butylcyclopropyl)pentyl acetate
CID 138647470
4-(4-iodophenyl)butyl acetate
CID 67358099
4-[3-(acetyloxymethyl)cyclopropen-1-yl]butyl acetate
CID 101147163
2-(3-sulfanylpropoxy)ethyl acetate
CID 171581130

Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl acetate?
The IUPAC name of 3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl acetate (CID 121458934) is 3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl acetate.
What is the SMILES notation for 3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl acetate?
The canonical SMILES for 3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl acetate is CC(=O)OCCCC1=C(C)C=C2C(=O)[C@@H](C)C3(CC3)C(C)=C21.
What is the InChIKey of 3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl acetate?
The InChIKey is RDZLFQUHMPJUEU-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H24O3/c1-11-10-16-17(15(11)6-5-9-22-14(4)20)12(2)19(7-8-19)13(3)18(16)21/h10,13H,5-9H2,1-4H3/t13-/m1/s1.
What are the key properties of 3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl acetate?
3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl acetate has a molecular weight of 300.40 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl acetate is sourced from PubChem (CID 121458934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).