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

C17H22O5 — CID 146658209

IUPAC[(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate
SMILESCC(=O)O[C@@H]1C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C[C@@]1(C)CO
InChIInChI=1S/C17H22O5/c1-9-12-11(13(20)16(4,21)17(9)5-6-17)7-15(3,8-18)14(12)22-10(2)19/h7,14,18,21H,5-6,8H2,1-4H3/t14-,15+,16+/m1/s1
InChIKeyRNTQVQUJOXMFAU-PMPSAXMXSA-N
MW306.36 g/mol
LogP1.29
Rot. Bonds2

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

[(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate (PubChem CID 146658209) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is [(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate
PubChem CID146658209
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name[(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate
SMILESCC(=O)O[C@@H]1C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C[C@@]1(C)CO
InChIInChI=1S/C17H22O5/c1-9-12-11(13(20)16(4,21)17(9)5-6-17)7-15(3,8-18)14(12)22-10(2)19/h7,14,18,21H,5-6,8H2,1-4H3/t14-,15+,16+/m1/s1
InChIKeyRNTQVQUJOXMFAU-PMPSAXMXSA-N
XLogP1.29
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate
CID 15507889
tert-butyl N-[2-[[(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 150540233
[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-hydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate
CID 177277848
[(1R,2S,5R)-5-hydroxy-2,5,7-trimethyl-1-(4-nitrophenoxy)carbonyloxy-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl]methyl acetate
CID 146658283
(1R,2S,5R)-2-(azidomethyl)-1,5-dihydroxy-2,5,7-trimethylspiro[1H-indene-6,1'-cyclopropane]-4-one
CID 118440117
[1-[2-[[2-[[2-[(2-azidoacetyl)amino]acetyl]amino]acetyl]-methylamino]ethyl-methylcarbamoyl]oxy-5-hydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl]methyl acetate
CID 177277874
(2'S,5'R)-5'-hydroxy-2'-(hydroxymethyl)-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-1',4'-dione
CID 10220879
[(5'R)-1'-(acetyloxymethyl)-5'-hydroxy-5',7'-dimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-2'-yl]methyl acetate
CID 15463319
[cyclopropanecarbonyl-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]amino] acetate
CID 88892365
(5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl) 4-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethyl-methylsulfamoyl]benzoate
CID 177277865
[4,5-dihydroxy-6-(hydroxymethyl)-2-(7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl)oxyoxan-3-yl] acetate
CID 14313737
N-hydroxy-N-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]acetamide
CID 59164852

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate?
The IUPAC name of [(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate (CID 146658209) is [(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate.
What is the SMILES notation for [(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate?
The canonical SMILES for [(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate is CC(=O)O[C@@H]1C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C[C@@]1(C)CO.
What is the InChIKey of [(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate?
The InChIKey is RNTQVQUJOXMFAU-PMPSAXMXSA-N. The full InChI is InChI=1S/C17H22O5/c1-9-12-11(13(20)16(4,21)17(9)5-6-17)7-15(3,8-18)14(12)22-10(2)19/h7,14,18,21H,5-6,8H2,1-4H3/t14-,15+,16+/m1/s1.
What are the key properties of [(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate?
[(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate has a molecular weight of 306.36 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate is sourced from PubChem (CID 146658209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).