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

C40H70O5Si2 — CID 90994278

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

methyl (4S,6R)-6-[(7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-hydroxy-2-methylideneheptanoate (PubChem CID 90994278) has the molecular formula C40H70O5Si2 and a molecular weight of 687.17 g/mol. Its IUPAC name is methyl (4S,6R)-6-[(7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-hydroxy-2-methylideneheptanoate.

Molecular Properties

• Compound Name: methyl (4S,6R)-6-[(7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-hydroxy-2-methylideneheptanoate
• PubChem CID: 90994278
• Molecular Formula: C40H70O5Si2
• Molecular Weight: 687.17 g/mol
• Exact Mass: 686.48
• IUPAC Name: methyl (4S,6R)-6-[(7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-hydroxy-2-methylideneheptanoate
• SMILES: C=C(C[C@@H](O)C[C@@H](C)C1CCC2C(=CC=C3C[C@@H](O[Si](C)(C)C(C)(C)C)C(=C)[C@H](O[Si](C)(C)C(C)(C)C)C3)CCC[C@@]21C)C(=O)OC
• InChI: InChI=1S/C40H70O5Si2/c1-27(23-32(41)24-28(2)37(42)43-11)33-20-21-34-31(17-16-22-40(33,34)10)19-18-30-25-35(44-46(12,13)38(4,5)6)29(3)36(26-30)45-47(14,15)39(7,8)9/h18-19,27,32-36,41H,2-3,16-17,20-26H2,1,4-15H3/t27-,32+,33?,34?,35-,36-,40-/m1/s1
• InChIKey: SXICKEFBXFMHKA-RQWILIPNSA-N
• XLogP: 10.69
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.17
LogP ≤ 5	10.69
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl (4S,6R)-6-[(7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-hydroxy-2-methylideneheptanoate (CID 90994278) is methyl (4S,6R)-6-[(7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-hydroxy-2-methylideneheptanoate.

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

The canonical SMILES for methyl (4S,6R)-6-[(7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-hydroxy-2-methylideneheptanoate is C=C(C[C@@H](O)C[C@@H](C)C1CCC2C(=CC=C3C[C@@H](O[Si](C)(C)C(C)(C)C)C(=C)[C@H](O[Si](C)(C)C(C)(C)C)C3)CCC[C@@]21C)C(=O)OC.

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

The InChIKey is SXICKEFBXFMHKA-RQWILIPNSA-N. The full InChI is InChI=1S/C40H70O5Si2/c1-27(23-32(41)24-28(2)37(42)43-11)33-20-21-34-31(17-16-22-40(33,34)10)19-18-30-25-35(44-46(12,13)38(4,5)6)29(3)36(26-30)45-47(14,15)39(7,8)9/h18-19,27,32-36,41H,2-3,16-17,20-26H2,1,4-15H3/t27-,32+,33?,34?,35-,36-,40-/m1/s1.

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

methyl (4S,6R)-6-[(7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-hydroxy-2-methylideneheptanoate has a molecular weight of 687.17 g/mol, XLogP of 10.69, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S,6R)-6-[(7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-hydroxy-2-methylideneheptanoate is sourced from PubChem (CID 90994278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).