[(1R,5R)-3-[2-[(7aR)-1-[(2S)-1-diphenylphosphorylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl] acetate

C41H59O4PSi — CID 123741051

About [(1R,5R)-3-[2-[(7aR)-1-[(2S)-1-diphenylphosphorylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl] acetate

[(1R,5R)-3-[2-[(7aR)-1-[(2S)-1-diphenylphosphorylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl] acetate (PubChem CID 123741051) has the molecular formula C41H59O4PSi and a molecular weight of 674.98 g/mol. Its IUPAC name is [(1R,5R)-3-[2-[(7aR)-1-[(2S)-1-diphenylphosphorylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl] acetate.

Molecular Properties

• Compound Name: [(1R,5R)-3-[2-[(7aR)-1-[(2S)-1-diphenylphosphorylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl] acetate
• PubChem CID: 123741051
• Molecular Formula: C41H59O4PSi
• Molecular Weight: 674.98 g/mol
• Exact Mass: 674.39
• IUPAC Name: [(1R,5R)-3-[2-[(7aR)-1-[(2S)-1-diphenylphosphorylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl] acetate
• SMILES: CC(=O)O[C@@H]1CC(=CC=C2CCC[C@@]3(C)C2CCC3[C@H](C)CP(=O)(c2ccccc2)c2ccccc2)C[C@@H](O[Si](C)(C)C(C)(C)C)C1
• InChI: InChI=1S/C41H59O4PSi/c1-30(29-46(43,36-17-11-9-12-18-36)37-19-13-10-14-20-37)38-23-24-39-33(16-15-25-41(38,39)6)22-21-32-26-34(44-31(2)42)28-35(27-32)45-47(7,8)40(3,4)5/h9-14,17-22,30,34-35,38-39H,15-16,23-29H2,1-8H3/t30-,34-,35-,38?,39?,41-/m1/s1
• InChIKey: CXNFJAQYWVJXHD-VRSBJZGGSA-N
• XLogP: 10.21
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.98
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-3-[2-[(7aR)-1-[(2S)-1-diphenylphosphorylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl] acetate?

The IUPAC name of [(1R,5R)-3-[2-[(7aR)-1-[(2S)-1-diphenylphosphorylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl] acetate (CID 123741051) is [(1R,5R)-3-[2-[(7aR)-1-[(2S)-1-diphenylphosphorylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl] acetate.

What is the SMILES notation for [(1R,5R)-3-[2-[(7aR)-1-[(2S)-1-diphenylphosphorylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl] acetate?

The canonical SMILES for [(1R,5R)-3-[2-[(7aR)-1-[(2S)-1-diphenylphosphorylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl] acetate is CC(=O)O[C@@H]1CC(=CC=C2CCC[C@@]3(C)C2CCC3[C@H](C)CP(=O)(c2ccccc2)c2ccccc2)C[C@@H](O[Si](C)(C)C(C)(C)C)C1.

What is the InChIKey of [(1R,5R)-3-[2-[(7aR)-1-[(2S)-1-diphenylphosphorylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl] acetate?

The InChIKey is CXNFJAQYWVJXHD-VRSBJZGGSA-N. The full InChI is InChI=1S/C41H59O4PSi/c1-30(29-46(43,36-17-11-9-12-18-36)37-19-13-10-14-20-37)38-23-24-39-33(16-15-25-41(38,39)6)22-21-32-26-34(44-31(2)42)28-35(27-32)45-47(7,8)40(3,4)5/h9-14,17-22,30,34-35,38-39H,15-16,23-29H2,1-8H3/t30-,34-,35-,38?,39?,41-/m1/s1.

What are the key properties of [(1R,5R)-3-[2-[(7aR)-1-[(2S)-1-diphenylphosphorylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl] acetate?

[(1R,5R)-3-[2-[(7aR)-1-[(2S)-1-diphenylphosphorylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl] acetate has a molecular weight of 674.98 g/mol, XLogP of 10.21, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,5R)-3-[2-[(7aR)-1-[(2S)-1-diphenylphosphorylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl] acetate is sourced from PubChem (CID 123741051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).