3-[(2S)-2-[(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]-1-hydroxypropyl]-1-methylpyrrolidin-2-one

C39H69NO4Si2 — CID 91095095

About 3-[(2S)-2-[(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]-1-hydroxypropyl]-1-methylpyrrolidin-2-one

3-[(2S)-2-[(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]-1-hydroxypropyl]-1-methylpyrrolidin-2-one (PubChem CID 91095095) has the molecular formula C39H69NO4Si2 and a molecular weight of 672.16 g/mol. Its IUPAC name is 3-[(2S)-2-[(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]-1-hydroxypropyl]-1-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: 3-[(2S)-2-[(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]-1-hydroxypropyl]-1-methylpyrrolidin-2-one
• PubChem CID: 91095095
• Molecular Formula: C39H69NO4Si2
• Molecular Weight: 672.16 g/mol
• Exact Mass: 671.48
• IUPAC Name: 3-[(2S)-2-[(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]-1-hydroxypropyl]-1-methylpyrrolidin-2-one
• SMILES: C=C1C(=CC=C2CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)C(O)C2CCN(C)C2=O)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/C39H69NO4Si2/c1-26-29(24-30(43-45(11,12)37(3,4)5)25-34(26)44-46(13,14)38(6,7)8)18-17-28-16-15-22-39(9)32(19-20-33(28)39)27(2)35(41)31-21-23-40(10)36(31)42/h17-18,27,30-35,41H,1,15-16,19-25H2,2-14H3/t27-,30+,31?,32+,33?,34-,35?,39+/m0/s1
• InChIKey: VMVAYEUGAOMMLI-HLCGZDKPSA-N
• XLogP: 9.66
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.16
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	1
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 3-[(2S)-2-[(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]-1-hydroxypropyl]-1-methylpyrrolidin-2-one?

The IUPAC name of 3-[(2S)-2-[(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]-1-hydroxypropyl]-1-methylpyrrolidin-2-one (CID 91095095) is 3-[(2S)-2-[(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]-1-hydroxypropyl]-1-methylpyrrolidin-2-one.

What is the SMILES notation for 3-[(2S)-2-[(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]-1-hydroxypropyl]-1-methylpyrrolidin-2-one?

The canonical SMILES for 3-[(2S)-2-[(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]-1-hydroxypropyl]-1-methylpyrrolidin-2-one is C=C1C(=CC=C2CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)C(O)C2CCN(C)C2=O)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 3-[(2S)-2-[(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]-1-hydroxypropyl]-1-methylpyrrolidin-2-one?

The InChIKey is VMVAYEUGAOMMLI-HLCGZDKPSA-N. The full InChI is InChI=1S/C39H69NO4Si2/c1-26-29(24-30(43-45(11,12)37(3,4)5)25-34(26)44-46(13,14)38(6,7)8)18-17-28-16-15-22-39(9)32(19-20-33(28)39)27(2)35(41)31-21-23-40(10)36(31)42/h17-18,27,30-35,41H,1,15-16,19-25H2,2-14H3/t27-,30+,31?,32+,33?,34-,35?,39+/m0/s1.

What are the key properties of 3-[(2S)-2-[(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]-1-hydroxypropyl]-1-methylpyrrolidin-2-one?

3-[(2S)-2-[(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]-1-hydroxypropyl]-1-methylpyrrolidin-2-one has a molecular weight of 672.16 g/mol, XLogP of 9.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-2-[(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]-1-hydroxypropyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 91095095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).