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

C24H25NO9 — CID 146658283

IUPAC[(1R,2S,5R)-5-hydroxy-2,5,7-trimethyl-1-(4-nitrophenoxy)carbonyloxy-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl]methyl acetate
SMILESCC(=O)OC[C@]1(C)C=C2C(=O)[C@](C)(O)C3(CC3)C(C)=C2[C@H]1OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H25NO9/c1-13-18-17(19(27)23(4,29)24(13)9-10-24)11-22(3,12-32-14(2)26)20(18)34-21(28)33-16-7-5-15(6-8-16)25(30)31/h5-8,11,20,29H,9-10,12H2,1-4H3/t20-,22+,23+/m1/s1
InChIKeyWBDSFMDXEWFDGL-PUHATCMVSA-N
MW471.46 g/mol
LogP3.42
Rot. Bonds5

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

[(1R,2S,5R)-5-hydroxy-2,5,7-trimethyl-1-(4-nitrophenoxy)carbonyloxy-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl]methyl acetate (PubChem CID 146658283) has the molecular formula C24H25NO9 and a molecular weight of 471.46 g/mol. Its IUPAC name is [(1R,2S,5R)-5-hydroxy-2,5,7-trimethyl-1-(4-nitrophenoxy)carbonyloxy-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-hydroxy-2,5,7-trimethyl-1-(4-nitrophenoxy)carbonyloxy-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl]methyl acetate
PubChem CID146658283
Molecular FormulaC24H25NO9
Molecular Weight471.46 g/mol
Exact Mass471.15
IUPAC Name[(1R,2S,5R)-5-hydroxy-2,5,7-trimethyl-1-(4-nitrophenoxy)carbonyloxy-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl]methyl acetate
SMILESCC(=O)OC[C@]1(C)C=C2C(=O)[C@](C)(O)C3(CC3)C(C)=C2[C@H]1OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H25NO9/c1-13-18-17(19(27)23(4,29)24(13)9-10-24)11-22(3,12-32-14(2)26)20(18)34-21(28)33-16-7-5-15(6-8-16)25(30)31/h5-8,11,20,29H,9-10,12H2,1-4H3/t20-,22+,23+/m1/s1
InChIKeyWBDSFMDXEWFDGL-PUHATCMVSA-N
XLogP3.42
TPSA142.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate
CID 146658209
3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl (4-nitrophenyl) carbonate
CID 46179705
[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-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-hydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate
CID 177277848
(3,3-dimethylcyclobutyl) (4-nitrophenyl) carbonate
CID 138719242
2-[2-(4-nitrophenoxy)carbonyloxyethyldisulfanyl]ethyl acetate
CID 162471617
(4-nitrophenyl) (1-sulfanylcyclopentyl)methyl carbonate
CID 129046819
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
[(2R,3S,4S,6S)-3,4,5-triacetyloxy-6-(4-nitrophenoxy)carbonyloxyoxan-2-yl]methyl acetate
CID 166546045
(3-fluorocyclobutyl)methyl (4-nitrophenyl) carbonate
CID 162782408
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)carbonyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102021321

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-hydroxy-2,5,7-trimethyl-1-(4-nitrophenoxy)carbonyloxy-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl]methyl acetate?
The IUPAC name of [(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) is [(1R,2S,5R)-5-hydroxy-2,5,7-trimethyl-1-(4-nitrophenoxy)carbonyloxy-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl]methyl acetate.
What is the SMILES notation for [(1R,2S,5R)-5-hydroxy-2,5,7-trimethyl-1-(4-nitrophenoxy)carbonyloxy-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl]methyl acetate?
The canonical SMILES for [(1R,2S,5R)-5-hydroxy-2,5,7-trimethyl-1-(4-nitrophenoxy)carbonyloxy-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl]methyl acetate is CC(=O)OC[C@]1(C)C=C2C(=O)[C@](C)(O)C3(CC3)C(C)=C2[C@H]1OC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(1R,2S,5R)-5-hydroxy-2,5,7-trimethyl-1-(4-nitrophenoxy)carbonyloxy-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl]methyl acetate?
The InChIKey is WBDSFMDXEWFDGL-PUHATCMVSA-N. The full InChI is InChI=1S/C24H25NO9/c1-13-18-17(19(27)23(4,29)24(13)9-10-24)11-22(3,12-32-14(2)26)20(18)34-21(28)33-16-7-5-15(6-8-16)25(30)31/h5-8,11,20,29H,9-10,12H2,1-4H3/t20-,22+,23+/m1/s1.
What are the key properties of [(1R,2S,5R)-5-hydroxy-2,5,7-trimethyl-1-(4-nitrophenoxy)carbonyloxy-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl]methyl acetate?
[(1R,2S,5R)-5-hydroxy-2,5,7-trimethyl-1-(4-nitrophenoxy)carbonyloxy-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl]methyl acetate has a molecular weight of 471.46 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-hydroxy-2,5,7-trimethyl-1-(4-nitrophenoxy)carbonyloxy-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl]methyl acetate is sourced from PubChem (CID 146658283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).