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

C39H70O5SSi2 — CID 87346896

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

tert-butyl 2-[(1S)-1-[(1R,2S,3aS,7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-2-hydroxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl]sulfanylacetate (PubChem CID 87346896) has the molecular formula C39H70O5SSi2 and a molecular weight of 707.22 g/mol. Its IUPAC name is tert-butyl 2-[(1S)-1-[(1R,2S,3aS,7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-2-hydroxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl]sulfanylacetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(1S)-1-[(1R,2S,3aS,7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-2-hydroxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl]sulfanylacetate
• PubChem CID: 87346896
• Molecular Formula: C39H70O5SSi2
• Molecular Weight: 707.22 g/mol
• Exact Mass: 706.45
• IUPAC Name: tert-butyl 2-[(1S)-1-[(1R,2S,3aS,7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-2-hydroxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl]sulfanylacetate
• SMILES: C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)SCC(=O)OC(C)(C)C)[C@@H](O)C[C@@H]23)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/C39H70O5SSi2/c1-26-29(22-30(43-46(13,14)37(6,7)8)23-33(26)44-47(15,16)38(9,10)11)20-19-28-18-17-21-39(12)31(28)24-32(40)35(39)27(2)45-25-34(41)42-36(3,4)5/h19-20,27,30-33,35,40H,1,17-18,21-25H2,2-16H3/t27-,30+,31-,32-,33-,35-,39-/m0/s1
• InChIKey: GWZXFOQWVVQNDQ-DDHRYILCSA-N
• XLogP: 10.62
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.22
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[(1S)-1-[(1R,2S,3aS,7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-2-hydroxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl]sulfanylacetate (CID 87346896) is tert-butyl 2-[(1S)-1-[(1R,2S,3aS,7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-2-hydroxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl]sulfanylacetate.

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

The canonical SMILES for tert-butyl 2-[(1S)-1-[(1R,2S,3aS,7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-2-hydroxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl]sulfanylacetate is C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)SCC(=O)OC(C)(C)C)[C@@H](O)C[C@@H]23)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 tert-butyl 2-[(1S)-1-[(1R,2S,3aS,7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-2-hydroxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl]sulfanylacetate?

The InChIKey is GWZXFOQWVVQNDQ-DDHRYILCSA-N. The full InChI is InChI=1S/C39H70O5SSi2/c1-26-29(22-30(43-46(13,14)37(6,7)8)23-33(26)44-47(15,16)38(9,10)11)20-19-28-18-17-21-39(12)31(28)24-32(40)35(39)27(2)45-25-34(41)42-36(3,4)5/h19-20,27,30-33,35,40H,1,17-18,21-25H2,2-16H3/t27-,30+,31-,32-,33-,35-,39-/m0/s1.

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

tert-butyl 2-[(1S)-1-[(1R,2S,3aS,7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-2-hydroxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl]sulfanylacetate has a molecular weight of 707.22 g/mol, XLogP of 10.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(1S)-1-[(1R,2S,3aS,7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-2-hydroxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl]sulfanylacetate is sourced from PubChem (CID 87346896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).