[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-3-oxo-2-phenyl-1H-indene-2-carboxylate

C26H30O3 — CID 101042384

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-3-oxo-2-phenyl-1H-indene-2-carboxylate
SMILESCC(C)C1CC[C@@H](C)C[C@H]1OC(=O)[C@@]1(c2ccccc2)Cc2ccccc2C1=O
InChIInChI=1S/C26H30O3/c1-17(2)21-14-13-18(3)15-23(21)29-25(28)26(20-10-5-4-6-11-20)16-19-9-7-8-12-22(19)24(26)27/h4-12,17-18,21,23H,13-16H2,1-3H3/t18-,21?,23-,26-/m1/s1
InChIKeyZANDTBSBVLIRPO-DFELGFQOSA-N
MW390.52 g/mol
LogP5.37
Rot. Bonds4

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-3-oxo-2-phenyl-1H-indene-2-carboxylate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-3-oxo-2-phenyl-1H-indene-2-carboxylate (PubChem CID 101042384) has the molecular formula C26H30O3 and a molecular weight of 390.52 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-3-oxo-2-phenyl-1H-indene-2-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-3-oxo-2-phenyl-1H-indene-2-carboxylate
PubChem CID101042384
Molecular FormulaC26H30O3
Molecular Weight390.52 g/mol
Exact Mass390.22
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-3-oxo-2-phenyl-1H-indene-2-carboxylate
SMILESCC(C)C1CC[C@@H](C)C[C@H]1OC(=O)[C@@]1(c2ccccc2)Cc2ccccc2C1=O
InChIInChI=1S/C26H30O3/c1-17(2)21-14-13-18(3)15-23(21)29-25(28)26(20-10-5-4-6-11-20)16-19-9-7-8-12-22(19)24(26)27/h4-12,17-18,21,23H,13-16H2,1-3H3/t18-,21?,23-,26-/m1/s1
InChIKeyZANDTBSBVLIRPO-DFELGFQOSA-N
XLogP5.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.52
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-fluoro-2,3-dihydroindene-1-carboxylate
CID 101266387
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-2-oxo-5-phenylcyclopentane-1-carboxylate
CID 10360034
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3aS,5R)-2-methyl-2-phenyl-1,5-dihydroacenaphthylene-3a,5-dicarboxylate
CID 100960111
[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-triphenylphosphanium
CID 98143975
2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylbenzoic acid
CID 18529176
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-hydroxy-2-phenylacetate
CID 124836317
(5-methyl-2-propan-2-ylcyclohexyl) 3-phenylprop-2-ynoate
CID 2750811
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]-triphenylphosphanium bromide
CID 18558600
trans-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate
CID 11440296
[(2R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methyl-3-phenylbutanoate
CID 59897726

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-3-oxo-2-phenyl-1H-indene-2-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-3-oxo-2-phenyl-1H-indene-2-carboxylate (CID 101042384) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-3-oxo-2-phenyl-1H-indene-2-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-3-oxo-2-phenyl-1H-indene-2-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-3-oxo-2-phenyl-1H-indene-2-carboxylate is CC(C)C1CC[C@@H](C)C[C@H]1OC(=O)[C@@]1(c2ccccc2)Cc2ccccc2C1=O.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-3-oxo-2-phenyl-1H-indene-2-carboxylate?
The InChIKey is ZANDTBSBVLIRPO-DFELGFQOSA-N. The full InChI is InChI=1S/C26H30O3/c1-17(2)21-14-13-18(3)15-23(21)29-25(28)26(20-10-5-4-6-11-20)16-19-9-7-8-12-22(19)24(26)27/h4-12,17-18,21,23H,13-16H2,1-3H3/t18-,21?,23-,26-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-3-oxo-2-phenyl-1H-indene-2-carboxylate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-3-oxo-2-phenyl-1H-indene-2-carboxylate has a molecular weight of 390.52 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-3-oxo-2-phenyl-1H-indene-2-carboxylate is sourced from PubChem (CID 101042384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).