ethyl (1R,3aR,6aS)-3-oxo-2-[phenyl-(tributyl-λ5-phosphanylidene)methyl]-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate

C30H47O3P — CID 134942779

IUPACethyl (1R,3aR,6aS)-3-oxo-2-[phenyl-(tributyl-λ5-phosphanylidene)methyl]-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
SMILESCCCCP(CCCC)(CCCC)=C(c1ccccc1)C1C(=O)[C@@H]2CCC[C@@H]2[C@H]1C(=O)OCC
InChIInChI=1S/C30H47O3P/c1-5-9-20-34(21-10-6-2,22-11-7-3)29(23-16-13-12-14-17-23)27-26(30(32)33-8-4)24-18-15-19-25(24)28(27)31/h12-14,16-17,24-27H,5-11,15,18-22H2,1-4H3/t24-,25+,26+,27?/m0/s1
InChIKeyLESDFKMFZULQMG-MTIUMXNOSA-N
MW486.68 g/mol
LogP7.42
Rot. Bonds13

About ethyl (1R,3aR,6aS)-3-oxo-2-[phenyl-(tributyl-λ5-phosphanylidene)methyl]-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate

ethyl (1R,3aR,6aS)-3-oxo-2-[phenyl-(tributyl-λ5-phosphanylidene)methyl]-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate (PubChem CID 134942779) has the molecular formula C30H47O3P and a molecular weight of 486.68 g/mol. Its IUPAC name is ethyl (1R,3aR,6aS)-3-oxo-2-[phenyl-(tributyl-λ5-phosphanylidene)methyl]-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3aR,6aS)-3-oxo-2-[phenyl-(tributyl-λ5-phosphanylidene)methyl]-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
PubChem CID134942779
Molecular FormulaC30H47O3P
Molecular Weight486.68 g/mol
Exact Mass486.33
IUPAC Nameethyl (1R,3aR,6aS)-3-oxo-2-[phenyl-(tributyl-λ5-phosphanylidene)methyl]-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
SMILESCCCCP(CCCC)(CCCC)=C(c1ccccc1)C1C(=O)[C@@H]2CCC[C@@H]2[C@H]1C(=O)OCC
InChIInChI=1S/C30H47O3P/c1-5-9-20-34(21-10-6-2,22-11-7-3)29(23-16-13-12-14-17-23)27-26(30(32)33-8-4)24-18-15-19-25(24)28(27)31/h12-14,16-17,24-27H,5-11,15,18-22H2,1-4H3/t24-,25+,26+,27?/m0/s1
InChIKeyLESDFKMFZULQMG-MTIUMXNOSA-N
XLogP7.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.68
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (1R,3aR,6aS)-3-oxo-2-[phenyl-(tributyl-λ5-phosphanylidene)methyl]-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate with MolForge

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Related Compounds

trans-butyl (1R,2R)-2-(2,4-difluorophenyl)-4-oxocyclopentane-1-carboxylate
CID 68102915
Tricyclopentyl-[6-methyl-7-oxo-5-phenyl-10-(2,2,2-trifluoroacetyl)oxydecyl]phosphanium
CID 70545260
3-Benzyl-4-(2-oxopropyl)oxolan-2-one
CID 15889694
ethyl (1S,2S,3aR,6aR)-2-benzoyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate
CID 101780943
ethyl (1R,2R,3aR,6aR)-2-benzoyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
CID 134853072
Methyl 2-oxo-1,3,4,8b-tetrahydrocyclopenta[a]indene-3a-carboxylate
CID 134861883
ethyl (1S,3aR,6aR)-2-benzoyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate
CID 135068416
ethyl (1S,2S,3aR,6aR)-2-benzoyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
CID 135069416
Ethyl 2-(2-oxo-3-phenylcyclopentyl)acetate
CID 135086790
methyl (1S,3aS,6aR)-4-oxo-1-phenylspiro[3a,5,6,6a-tetrahydro-2H-pentalene-3,1'-cyclopropane]-1-carboxylate
CID 139118150
ethyl (1R,2S,3S,4S,6S)-3-(2-fluorophenyl)-5-oxotricyclo[4.3.0.02,4]nonane-2-carboxylate
CID 132551305
ethyl 2-[(1S,2R,3S)-3-(4-fluorophenyl)-2-formyl-5-oxocyclopentyl]acetate
CID 177429659

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3aR,6aS)-3-oxo-2-[phenyl-(tributyl-λ5-phosphanylidene)methyl]-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate?
The IUPAC name of ethyl (1R,3aR,6aS)-3-oxo-2-[phenyl-(tributyl-λ5-phosphanylidene)methyl]-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate (CID 134942779) is ethyl (1R,3aR,6aS)-3-oxo-2-[phenyl-(tributyl-λ5-phosphanylidene)methyl]-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate.
What is the SMILES notation for ethyl (1R,3aR,6aS)-3-oxo-2-[phenyl-(tributyl-λ5-phosphanylidene)methyl]-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate?
The canonical SMILES for ethyl (1R,3aR,6aS)-3-oxo-2-[phenyl-(tributyl-λ5-phosphanylidene)methyl]-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate is CCCCP(CCCC)(CCCC)=C(c1ccccc1)C1C(=O)[C@@H]2CCC[C@@H]2[C@H]1C(=O)OCC.
What is the InChIKey of ethyl (1R,3aR,6aS)-3-oxo-2-[phenyl-(tributyl-λ5-phosphanylidene)methyl]-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate?
The InChIKey is LESDFKMFZULQMG-MTIUMXNOSA-N. The full InChI is InChI=1S/C30H47O3P/c1-5-9-20-34(21-10-6-2,22-11-7-3)29(23-16-13-12-14-17-23)27-26(30(32)33-8-4)24-18-15-19-25(24)28(27)31/h12-14,16-17,24-27H,5-11,15,18-22H2,1-4H3/t24-,25+,26+,27?/m0/s1.
What are the key properties of ethyl (1R,3aR,6aS)-3-oxo-2-[phenyl-(tributyl-λ5-phosphanylidene)methyl]-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate?
ethyl (1R,3aR,6aS)-3-oxo-2-[phenyl-(tributyl-λ5-phosphanylidene)methyl]-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate has a molecular weight of 486.68 g/mol, XLogP of 7.42, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3aR,6aS)-3-oxo-2-[phenyl-(tributyl-λ5-phosphanylidene)methyl]-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate is sourced from PubChem (CID 134942779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).