propyl 6-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2,6-trimethylhept-4-enoate

C64H86O5Si2 — CID 57307263

About propyl 6-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2,6-trimethylhept-4-enoate

propyl 6-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2,6-trimethylhept-4-enoate (PubChem CID 57307263) has the molecular formula C64H86O5Si2 and a molecular weight of 991.56 g/mol. Its IUPAC name is propyl 6-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2,6-trimethylhept-4-enoate.

Molecular Properties

• Compound Name: propyl 6-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2,6-trimethylhept-4-enoate
• PubChem CID: 57307263
• Molecular Formula: C64H86O5Si2
• Molecular Weight: 991.56 g/mol
• Exact Mass: 990.60
• IUPAC Name: propyl 6-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2,6-trimethylhept-4-enoate
• SMILES: C=C1C(=CC=C2CCC[C@]3(C)[C@@H](C(C)(C)C=CC(O)C(C)(C)C(=O)OCCC)CC[C@@H]23)C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C64H86O5Si2/c1-14-44-67-59(66)63(11,12)58(65)41-43-62(9,10)57-40-39-55-48(28-27-42-64(55,57)13)37-38-49-45-50(68-70(60(3,4)5,51-29-19-15-20-30-51)52-31-21-16-22-32-52)46-56(47(49)2)69-71(61(6,7)8,53-33-23-17-24-34-53)54-35-25-18-26-36-54/h15-26,29-38,41,43,50,55-58,65H,2,14,27-28,39-40,42,44-46H2,1,3-13H3/t50-,55+,56+,57-,58?,64+/m1/s1
• InChIKey: NTWNKKZMYLUDAA-XPNLUHEQSA-N
• XLogP: 13.22
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.56
LogP ≤ 5	13.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propyl 6-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2,6-trimethylhept-4-enoate?

The IUPAC name of propyl 6-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2,6-trimethylhept-4-enoate (CID 57307263) is propyl 6-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2,6-trimethylhept-4-enoate.

What is the SMILES notation for propyl 6-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2,6-trimethylhept-4-enoate?

The canonical SMILES for propyl 6-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2,6-trimethylhept-4-enoate is C=C1C(=CC=C2CCC[C@]3(C)[C@@H](C(C)(C)C=CC(O)C(C)(C)C(=O)OCCC)CC[C@@H]23)C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of propyl 6-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2,6-trimethylhept-4-enoate?

The InChIKey is NTWNKKZMYLUDAA-XPNLUHEQSA-N. The full InChI is InChI=1S/C64H86O5Si2/c1-14-44-67-59(66)63(11,12)58(65)41-43-62(9,10)57-40-39-55-48(28-27-42-64(55,57)13)37-38-49-45-50(68-70(60(3,4)5,51-29-19-15-20-30-51)52-31-21-16-22-32-52)46-56(47(49)2)69-71(61(6,7)8,53-33-23-17-24-34-53)54-35-25-18-26-36-54/h15-26,29-38,41,43,50,55-58,65H,2,14,27-28,39-40,42,44-46H2,1,3-13H3/t50-,55+,56+,57-,58?,64+/m1/s1.

What are the key properties of propyl 6-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2,6-trimethylhept-4-enoate?

propyl 6-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2,6-trimethylhept-4-enoate has a molecular weight of 991.56 g/mol, XLogP of 13.22, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 6-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2,6-trimethylhept-4-enoate is sourced from PubChem (CID 57307263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).