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

C20H26O5 — CID 146658190

IUPAC2-[[(5'R)-2'-ethyl-5'-hydroxy-5',7'-dimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methoxy]ethyl acetate
SMILESCCC1=C(COCCOC(C)=O)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
InChIInChI=1S/C20H26O5/c1-5-14-10-15-17(16(14)11-24-8-9-25-13(3)21)12(2)20(6-7-20)19(4,23)18(15)22/h10,23H,5-9,11H2,1-4H3/t19-/m0/s1
InChIKeyLXODMNAARMRZRQ-IBGZPJMESA-N
MW346.42 g/mol
LogP2.64
Rot. Bonds6

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

2-[[(5'R)-2'-ethyl-5'-hydroxy-5',7'-dimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methoxy]ethyl acetate (PubChem CID 146658190) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is 2-[[(5'R)-2'-ethyl-5'-hydroxy-5',7'-dimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methoxy]ethyl acetate.

Molecular Properties

Compound Name2-[[(5'R)-2'-ethyl-5'-hydroxy-5',7'-dimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methoxy]ethyl acetate
PubChem CID146658190
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name2-[[(5'R)-2'-ethyl-5'-hydroxy-5',7'-dimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methoxy]ethyl acetate
SMILESCCC1=C(COCCOC(C)=O)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
InChIInChI=1S/C20H26O5/c1-5-14-10-15-17(16(14)11-24-8-9-25-13(3)21)12(2)20(6-7-20)19(4,23)18(15)22/h10,23H,5-9,11H2,1-4H3/t19-/m0/s1
InChIKeyLXODMNAARMRZRQ-IBGZPJMESA-N
XLogP2.64
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(5'R)-1'-(acetyloxymethyl)-5'-hydroxy-5',7'-dimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-2'-yl]methyl acetate
CID 15463319
2-[[(5S)-2-ethyl-5,7-dimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]methoxy]ethyl acetate
CID 118440053
[3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propylideneamino] acetate
CID 146658212
N-hydroxy-N-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]acetamide
CID 59164852
2-hydroxyethyl 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate
CID 71129565
2-amino-N-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]-N-methoxypropanamide
CID 118440031
[cyclopropanecarbonyl-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]amino] acetate
CID 88892365
(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxo-1'-[(sulfamoylamino)methyl]spiro[cyclopropane-1,6'-indene]
CID 45487198
2-[3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl]isoindole-1,3-dione
CID 118440000
[(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate
CID 146658209
3-[(5S)-2,5,7-trimethyl-4-oxospiro[5H-indene-6,1'-cyclopropane]-1-yl]propyl acetate
CID 121458934
2-(5,6-dihydro-4H-oxazin-3-ylmethoxy)ethyl acetate
CID 154708596

Frequently Asked Questions

What is the IUPAC name of 2-[[(5'R)-2'-ethyl-5'-hydroxy-5',7'-dimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methoxy]ethyl acetate?
The IUPAC name of 2-[[(5'R)-2'-ethyl-5'-hydroxy-5',7'-dimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methoxy]ethyl acetate (CID 146658190) is 2-[[(5'R)-2'-ethyl-5'-hydroxy-5',7'-dimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methoxy]ethyl acetate.
What is the SMILES notation for 2-[[(5'R)-2'-ethyl-5'-hydroxy-5',7'-dimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methoxy]ethyl acetate?
The canonical SMILES for 2-[[(5'R)-2'-ethyl-5'-hydroxy-5',7'-dimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methoxy]ethyl acetate is CCC1=C(COCCOC(C)=O)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1.
What is the InChIKey of 2-[[(5'R)-2'-ethyl-5'-hydroxy-5',7'-dimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methoxy]ethyl acetate?
The InChIKey is LXODMNAARMRZRQ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H26O5/c1-5-14-10-15-17(16(14)11-24-8-9-25-13(3)21)12(2)20(6-7-20)19(4,23)18(15)22/h10,23H,5-9,11H2,1-4H3/t19-/m0/s1.
What are the key properties of 2-[[(5'R)-2'-ethyl-5'-hydroxy-5',7'-dimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methoxy]ethyl acetate?
2-[[(5'R)-2'-ethyl-5'-hydroxy-5',7'-dimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methoxy]ethyl acetate has a molecular weight of 346.42 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5'R)-2'-ethyl-5'-hydroxy-5',7'-dimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methoxy]ethyl acetate is sourced from PubChem (CID 146658190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).