[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-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]-5-oxo-7-[1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropyl]heptan-3-yl] acetate

C51H88O7Si2 — CID 87934012

About [(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-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]-5-oxo-7-[1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropyl]heptan-3-yl] acetate

[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-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]-5-oxo-7-[1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropyl]heptan-3-yl] acetate (PubChem CID 87934012) has the molecular formula C51H88O7Si2 and a molecular weight of 869.43 g/mol. Its IUPAC name is [(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-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]-5-oxo-7-[1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropyl]heptan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-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]-5-oxo-7-[1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropyl]heptan-3-yl] acetate
• PubChem CID: 87934012
• Molecular Formula: C51H88O7Si2
• Molecular Weight: 869.43 g/mol
• Exact Mass: 868.61
• IUPAC Name: [(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-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]-5-oxo-7-[1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropyl]heptan-3-yl] acetate
• SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C(CC(=O)CCC4(C5(CCCCC)OCCO5)CC4)OC(C)=O)CC[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/C51H88O7Si2/c1-16-17-18-27-51(54-31-32-55-51)50(29-30-50)28-25-41(53)34-45(56-38(4)52)37(3)43-23-24-44-39(20-19-26-49(43,44)11)21-22-40-33-42(57-59(12,13)47(5,6)7)35-46(36(40)2)58-60(14,15)48(8,9)10/h21-22,37,42-46H,2,16-20,23-35H2,1,3-15H3/b39-21+,40-22-/t37-,42+,43+,44-,45?,46-,49+/m0/s1
• InChIKey: UIHURWDVRGAXON-SRHIVVMMSA-N
• XLogP: 13.60
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.43
LogP ≤ 5	13.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-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]-5-oxo-7-[1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropyl]heptan-3-yl] acetate?

The IUPAC name of [(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-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]-5-oxo-7-[1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropyl]heptan-3-yl] acetate (CID 87934012) is [(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-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]-5-oxo-7-[1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropyl]heptan-3-yl] acetate.

What is the SMILES notation for [(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-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]-5-oxo-7-[1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropyl]heptan-3-yl] acetate?

The canonical SMILES for [(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-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]-5-oxo-7-[1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropyl]heptan-3-yl] acetate is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C(CC(=O)CCC4(C5(CCCCC)OCCO5)CC4)OC(C)=O)CC[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 [(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-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]-5-oxo-7-[1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropyl]heptan-3-yl] acetate?

The InChIKey is UIHURWDVRGAXON-SRHIVVMMSA-N. The full InChI is InChI=1S/C51H88O7Si2/c1-16-17-18-27-51(54-31-32-55-51)50(29-30-50)28-25-41(53)34-45(56-38(4)52)37(3)43-23-24-44-39(20-19-26-49(43,44)11)21-22-40-33-42(57-59(12,13)47(5,6)7)35-46(36(40)2)58-60(14,15)48(8,9)10/h21-22,37,42-46H,2,16-20,23-35H2,1,3-15H3/b39-21+,40-22-/t37-,42+,43+,44-,45?,46-,49+/m0/s1.

What are the key properties of [(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-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]-5-oxo-7-[1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropyl]heptan-3-yl] acetate?

[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-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]-5-oxo-7-[1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropyl]heptan-3-yl] acetate has a molecular weight of 869.43 g/mol, XLogP of 13.60, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-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]-5-oxo-7-[1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropyl]heptan-3-yl] acetate is sourced from PubChem (CID 87934012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).