bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3aS,5R)-2-methyl-2-phenyl-1,5-dihydroacenaphthylene-3a,5-dicarboxylate

C41H54O4 — CID 100960111

IUPACbis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3aS,5R)-2-methyl-2-phenyl-1,5-dihydroacenaphthylene-3a,5-dicarboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H]1C=C[C@@]2(C(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)c3c(cccc31)C[C@@]2(C)c1ccccc1
InChIInChI=1S/C41H54O4/c1-25(2)31-18-16-27(5)22-35(31)44-38(42)34-20-21-41(39(43)45-36-23-28(6)17-19-32(36)26(3)4)37-29(12-11-15-33(34)37)24-40(41,7)30-13-9-8-10-14-30/h8-15,20-21,25-28,31-32,34-36H,16-19,22-24H2,1-7H3/t27-,28-,31+,32+,34-,35-,36-,40+,41+/m1/s1
InChIKeyLFEXQJHGVWTKQP-FSHDOAMVSA-N
MW610.88 g/mol
LogP9.10
Rot. Bonds7

About bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3aS,5R)-2-methyl-2-phenyl-1,5-dihydroacenaphthylene-3a,5-dicarboxylate

bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3aS,5R)-2-methyl-2-phenyl-1,5-dihydroacenaphthylene-3a,5-dicarboxylate (PubChem CID 100960111) has the molecular formula C41H54O4 and a molecular weight of 610.88 g/mol. Its IUPAC name is bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3aS,5R)-2-methyl-2-phenyl-1,5-dihydroacenaphthylene-3a,5-dicarboxylate.

Molecular Properties

Compound Namebis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3aS,5R)-2-methyl-2-phenyl-1,5-dihydroacenaphthylene-3a,5-dicarboxylate
PubChem CID100960111
Molecular FormulaC41H54O4
Molecular Weight610.88 g/mol
Exact Mass610.40
IUPAC Namebis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3aS,5R)-2-methyl-2-phenyl-1,5-dihydroacenaphthylene-3a,5-dicarboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H]1C=C[C@@]2(C(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)c3c(cccc31)C[C@@]2(C)c1ccccc1
InChIInChI=1S/C41H54O4/c1-25(2)31-18-16-27(5)22-35(31)44-38(42)34-20-21-41(39(43)45-36-23-28(6)17-19-32(36)26(3)4)37-29(12-11-15-33(34)37)24-40(41,7)30-13-9-8-10-14-30/h8-15,20-21,25-28,31-32,34-36H,16-19,22-24H2,1-7H3/t27-,28-,31+,32+,34-,35-,36-,40+,41+/m1/s1
InChIKeyLFEXQJHGVWTKQP-FSHDOAMVSA-N
XLogP9.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.88
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-3-oxo-2-phenyl-1H-indene-2-carboxylate
CID 101042384
trans-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate
CID 11440296
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-fluoro-2,3-dihydroindene-1-carboxylate
CID 101266387
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-2-oxo-5-phenylcyclopentane-1-carboxylate
CID 10360034
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3R)-2-phenyloxolane-3-carboxylate
CID 46222270
cis-(5-methyl-2-propan-2-ylcyclohexyl) (1S,2R)-1-deuterio-2-phenyl(313C)cyclopropane-1-carboxylate
CID 101412159
1-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,4S)-cyclohex-2-ene-1,4-dicarboxylate
CID 11868434
[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-triphenylphosphanium
CID 98143975
cis-2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-cyclopropane-1,2-dicarboxylate
CID 129460596
2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylbenzoic acid
CID 18529176

Frequently Asked Questions

What is the IUPAC name of bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3aS,5R)-2-methyl-2-phenyl-1,5-dihydroacenaphthylene-3a,5-dicarboxylate?
The IUPAC name of 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) is bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3aS,5R)-2-methyl-2-phenyl-1,5-dihydroacenaphthylene-3a,5-dicarboxylate.
What is the SMILES notation for bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3aS,5R)-2-methyl-2-phenyl-1,5-dihydroacenaphthylene-3a,5-dicarboxylate?
The canonical SMILES for bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3aS,5R)-2-methyl-2-phenyl-1,5-dihydroacenaphthylene-3a,5-dicarboxylate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H]1C=C[C@@]2(C(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)c3c(cccc31)C[C@@]2(C)c1ccccc1.
What is the InChIKey of bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3aS,5R)-2-methyl-2-phenyl-1,5-dihydroacenaphthylene-3a,5-dicarboxylate?
The InChIKey is LFEXQJHGVWTKQP-FSHDOAMVSA-N. The full InChI is InChI=1S/C41H54O4/c1-25(2)31-18-16-27(5)22-35(31)44-38(42)34-20-21-41(39(43)45-36-23-28(6)17-19-32(36)26(3)4)37-29(12-11-15-33(34)37)24-40(41,7)30-13-9-8-10-14-30/h8-15,20-21,25-28,31-32,34-36H,16-19,22-24H2,1-7H3/t27-,28-,31+,32+,34-,35-,36-,40+,41+/m1/s1.
What are the key properties of bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3aS,5R)-2-methyl-2-phenyl-1,5-dihydroacenaphthylene-3a,5-dicarboxylate?
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3aS,5R)-2-methyl-2-phenyl-1,5-dihydroacenaphthylene-3a,5-dicarboxylate has a molecular weight of 610.88 g/mol, XLogP of 9.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3aS,5R)-2-methyl-2-phenyl-1,5-dihydroacenaphthylene-3a,5-dicarboxylate is sourced from PubChem (CID 100960111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).