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

C45H80O5Si2 — CID 91156998

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

ethyl (6R)-6-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-butyl-4-hydroxy-2-methylideneheptanoate (PubChem CID 91156998) has the molecular formula C45H80O5Si2 and a molecular weight of 757.30 g/mol. Its IUPAC name is ethyl (6R)-6-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-butyl-4-hydroxy-2-methylideneheptanoate.

Molecular Properties

• Compound Name: ethyl (6R)-6-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-butyl-4-hydroxy-2-methylideneheptanoate
• PubChem CID: 91156998
• Molecular Formula: C45H80O5Si2
• Molecular Weight: 757.30 g/mol
• Exact Mass: 756.55
• IUPAC Name: ethyl (6R)-6-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-butyl-4-hydroxy-2-methylideneheptanoate
• SMILES: C=C(C(=O)OCC)C(CCCC)C(O)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=C)CCC[C@]12C
• InChI: InChI=1S/C45H80O5Si2/c1-17-19-22-37(33(5)42(47)48-18-2)40(46)28-31(3)38-25-26-39-34(21-20-27-45(38,39)12)23-24-35-29-36(49-51(13,14)43(6,7)8)30-41(32(35)4)50-52(15,16)44(9,10)11/h23-24,31,36-41,46H,4-5,17-22,25-30H2,1-3,6-16H3/t31-,36-,37?,38-,39+,40?,41+,45-/m1/s1
• InChIKey: ASMGUVBQBYCWQK-ZJYIOWJESA-N
• XLogP: 12.50
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.30
LogP ≤ 5	12.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl (6R)-6-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-butyl-4-hydroxy-2-methylideneheptanoate (CID 91156998) is ethyl (6R)-6-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-butyl-4-hydroxy-2-methylideneheptanoate.

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

The canonical SMILES for ethyl (6R)-6-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-butyl-4-hydroxy-2-methylideneheptanoate is C=C(C(=O)OCC)C(CCCC)C(O)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=C)CCC[C@]12C.

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

The InChIKey is ASMGUVBQBYCWQK-ZJYIOWJESA-N. The full InChI is InChI=1S/C45H80O5Si2/c1-17-19-22-37(33(5)42(47)48-18-2)40(46)28-31(3)38-25-26-39-34(21-20-27-45(38,39)12)23-24-35-29-36(49-51(13,14)43(6,7)8)30-41(32(35)4)50-52(15,16)44(9,10)11/h23-24,31,36-41,46H,4-5,17-22,25-30H2,1-3,6-16H3/t31-,36-,37?,38-,39+,40?,41+,45-/m1/s1.

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

ethyl (6R)-6-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-butyl-4-hydroxy-2-methylideneheptanoate has a molecular weight of 757.30 g/mol, XLogP of 12.50, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-6-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-butyl-4-hydroxy-2-methylideneheptanoate is sourced from PubChem (CID 91156998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).