ethyl (3S,6R)-6-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2-dimethylhept-4-enoate

C41H74O5Si2 — CID 57045263

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

ethyl (3S,6R)-6-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2-dimethylhept-4-enoate (PubChem CID 57045263) has the molecular formula C41H74O5Si2 and a molecular weight of 703.21 g/mol. Its IUPAC name is ethyl (3S,6R)-6-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2-dimethylhept-4-enoate.

Molecular Properties

• Compound Name: ethyl (3S,6R)-6-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2-dimethylhept-4-enoate
• PubChem CID: 57045263
• Molecular Formula: C41H74O5Si2
• Molecular Weight: 703.21 g/mol
• Exact Mass: 702.51
• IUPAC Name: ethyl (3S,6R)-6-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2-dimethylhept-4-enoate
• SMILES: CCOC(=O)C(C)(C)[C@@H](O)C=C[C@@H](C)[C@H]1CC[C@H]2C(=CC=C3C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C3)CCC[C@]12C
• InChI: InChI=1S/C41H74O5Si2/c1-16-44-37(43)40(9,10)36(42)24-19-29(2)34-22-23-35-31(18-17-25-41(34,35)11)21-20-30-26-32(45-47(12,13)38(3,4)5)28-33(27-30)46-48(14,15)39(6,7)8/h19-21,24,29,32-36,42H,16-18,22-23,25-28H2,1-15H3/t29-,32-,33-,34-,35+,36+,41-/m1/s1
• InChIKey: GJQSQJOQUOTOOV-SABGBPOOSA-N
• XLogP: 11.16
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.21
LogP ≤ 5	11.16
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 ethyl (3S,6R)-6-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2-dimethylhept-4-enoate?

The IUPAC name of ethyl (3S,6R)-6-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2-dimethylhept-4-enoate (CID 57045263) is ethyl (3S,6R)-6-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2-dimethylhept-4-enoate.

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

The canonical SMILES for ethyl (3S,6R)-6-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2-dimethylhept-4-enoate is CCOC(=O)C(C)(C)[C@@H](O)C=C[C@@H](C)[C@H]1CC[C@H]2C(=CC=C3C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C3)CCC[C@]12C.

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

The InChIKey is GJQSQJOQUOTOOV-SABGBPOOSA-N. The full InChI is InChI=1S/C41H74O5Si2/c1-16-44-37(43)40(9,10)36(42)24-19-29(2)34-22-23-35-31(18-17-25-41(34,35)11)21-20-30-26-32(45-47(12,13)38(3,4)5)28-33(27-30)46-48(14,15)39(6,7)8/h19-21,24,29,32-36,42H,16-18,22-23,25-28H2,1-15H3/t29-,32-,33-,34-,35+,36+,41-/m1/s1.

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

ethyl (3S,6R)-6-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2-dimethylhept-4-enoate has a molecular weight of 703.21 g/mol, XLogP of 11.16, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S,6R)-6-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2-dimethylhept-4-enoate is sourced from PubChem (CID 57045263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).