[(4S)-4-[(1R,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]-2-methylpentyl] 3-methylbutanoate

C42H76O4Si2 — CID 57179661

About [(4S)-4-[(1R,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]-2-methylpentyl] 3-methylbutanoate

[(4S)-4-[(1R,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]-2-methylpentyl] 3-methylbutanoate (PubChem CID 57179661) has the molecular formula C42H76O4Si2 and a molecular weight of 701.24 g/mol. Its IUPAC name is [(4S)-4-[(1R,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]-2-methylpentyl] 3-methylbutanoate.

Molecular Properties

• Compound Name: [(4S)-4-[(1R,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]-2-methylpentyl] 3-methylbutanoate
• PubChem CID: 57179661
• Molecular Formula: C42H76O4Si2
• Molecular Weight: 701.24 g/mol
• Exact Mass: 700.53
• IUPAC Name: [(4S)-4-[(1R,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]-2-methylpentyl] 3-methylbutanoate
• SMILES: C=C1C(=CC=C2CCC[C@@]3(C)C2CC[C@@H]3[C@@H](C)CC(C)COC(=O)CC(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C42H76O4Si2/c1-29(2)24-39(43)44-28-30(3)25-31(4)36-21-22-37-33(18-17-23-42(36,37)12)19-20-34-26-35(45-47(13,14)40(6,7)8)27-38(32(34)5)46-48(15,16)41(9,10)11/h19-20,29-31,35-38H,5,17-18,21-28H2,1-4,6-16H3/t30?,31-,35+,36+,37?,38-,42+/m0/s1
• InChIKey: WATITQNCXOEDRR-KAHPYXKSSA-N
• XLogP: 12.44
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.24
LogP ≤ 5	12.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[(1R,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]-2-methylpentyl] 3-methylbutanoate?

The IUPAC name of [(4S)-4-[(1R,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]-2-methylpentyl] 3-methylbutanoate (CID 57179661) is [(4S)-4-[(1R,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]-2-methylpentyl] 3-methylbutanoate.

What is the SMILES notation for [(4S)-4-[(1R,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]-2-methylpentyl] 3-methylbutanoate?

The canonical SMILES for [(4S)-4-[(1R,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]-2-methylpentyl] 3-methylbutanoate is C=C1C(=CC=C2CCC[C@@]3(C)C2CC[C@@H]3[C@@H](C)CC(C)COC(=O)CC(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(4S)-4-[(1R,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]-2-methylpentyl] 3-methylbutanoate?

The InChIKey is WATITQNCXOEDRR-KAHPYXKSSA-N. The full InChI is InChI=1S/C42H76O4Si2/c1-29(2)24-39(43)44-28-30(3)25-31(4)36-21-22-37-33(18-17-23-42(36,37)12)19-20-34-26-35(45-47(13,14)40(6,7)8)27-38(32(34)5)46-48(15,16)41(9,10)11/h19-20,29-31,35-38H,5,17-18,21-28H2,1-4,6-16H3/t30?,31-,35+,36+,37?,38-,42+/m0/s1.

What are the key properties of [(4S)-4-[(1R,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]-2-methylpentyl] 3-methylbutanoate?

[(4S)-4-[(1R,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]-2-methylpentyl] 3-methylbutanoate has a molecular weight of 701.24 g/mol, XLogP of 12.44, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-[(1R,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]-2-methylpentyl] 3-methylbutanoate is sourced from PubChem (CID 57179661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).