[(1aS,3S,4S,4aS,5S,7S,8aR)-7-[tert-butyl(diphenyl)silyl]oxy-4-[2-[(2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3-methyl-2,3,4,4a,5,6,7,8-octahydro-1aH-naphtho[4a,5-b]oxiren-5-yl] (2S)-2-methylbutanoate

C55H72O7Si2 — CID 10328381

About [(1aS,3S,4S,4aS,5S,7S,8aR)-7-[tert-butyl(diphenyl)silyl]oxy-4-[2-[(2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3-methyl-2,3,4,4a,5,6,7,8-octahydro-1aH-naphtho[4a,5-b]oxiren-5-yl] (2S)-2-methylbutanoate

[(1aS,3S,4S,4aS,5S,7S,8aR)-7-[tert-butyl(diphenyl)silyl]oxy-4-[2-[(2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3-methyl-2,3,4,4a,5,6,7,8-octahydro-1aH-naphtho[4a,5-b]oxiren-5-yl] (2S)-2-methylbutanoate (PubChem CID 10328381) has the molecular formula C55H72O7Si2 and a molecular weight of 901.35 g/mol. Its IUPAC name is [(1aS,3S,4S,4aS,5S,7S,8aR)-7-[tert-butyl(diphenyl)silyl]oxy-4-[2-[(2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3-methyl-2,3,4,4a,5,6,7,8-octahydro-1aH-naphtho[4a,5-b]oxiren-5-yl] (2S)-2-methylbutanoate.

Molecular Properties

• Compound Name: [(1aS,3S,4S,4aS,5S,7S,8aR)-7-[tert-butyl(diphenyl)silyl]oxy-4-[2-[(2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3-methyl-2,3,4,4a,5,6,7,8-octahydro-1aH-naphtho[4a,5-b]oxiren-5-yl] (2S)-2-methylbutanoate
• PubChem CID: 10328381
• Molecular Formula: C55H72O7Si2
• Molecular Weight: 901.35 g/mol
• Exact Mass: 900.48
• IUPAC Name: [(1aS,3S,4S,4aS,5S,7S,8aR)-7-[tert-butyl(diphenyl)silyl]oxy-4-[2-[(2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3-methyl-2,3,4,4a,5,6,7,8-octahydro-1aH-naphtho[4a,5-b]oxiren-5-yl] (2S)-2-methylbutanoate
• SMILES: CC[C@H](C)C(=O)O[C@H]1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@]23O[C@H]2C[C@H](C)[C@H](CC[C@@H]2C[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)CC(=O)O2)[C@@H]13
• InChI: InChI=1S/C55H72O7Si2/c1-10-38(2)52(57)59-48-35-42(62-64(54(7,8)9,45-27-19-13-20-28-45)46-29-21-14-22-30-46)37-55-49(60-55)33-39(3)47(51(48)55)32-31-40-34-41(36-50(56)58-40)61-63(53(4,5)6,43-23-15-11-16-24-43)44-25-17-12-18-26-44/h11-30,38-42,47-49,51H,10,31-37H2,1-9H3/t38-,39-,40+,41+,42-,47-,48-,49-,51-,55-/m0/s1
• InChIKey: LJCBFUWIENKHEA-GOIQUSOCSA-N
• XLogP: 9.52
• TPSA: 83.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.35
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1aS,3S,4S,4aS,5S,7S,8aR)-7-[tert-butyl(diphenyl)silyl]oxy-4-[2-[(2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3-methyl-2,3,4,4a,5,6,7,8-octahydro-1aH-naphtho[4a,5-b]oxiren-5-yl] (2S)-2-methylbutanoate?

The IUPAC name of [(1aS,3S,4S,4aS,5S,7S,8aR)-7-[tert-butyl(diphenyl)silyl]oxy-4-[2-[(2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3-methyl-2,3,4,4a,5,6,7,8-octahydro-1aH-naphtho[4a,5-b]oxiren-5-yl] (2S)-2-methylbutanoate (CID 10328381) is [(1aS,3S,4S,4aS,5S,7S,8aR)-7-[tert-butyl(diphenyl)silyl]oxy-4-[2-[(2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3-methyl-2,3,4,4a,5,6,7,8-octahydro-1aH-naphtho[4a,5-b]oxiren-5-yl] (2S)-2-methylbutanoate.

What is the SMILES notation for [(1aS,3S,4S,4aS,5S,7S,8aR)-7-[tert-butyl(diphenyl)silyl]oxy-4-[2-[(2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3-methyl-2,3,4,4a,5,6,7,8-octahydro-1aH-naphtho[4a,5-b]oxiren-5-yl] (2S)-2-methylbutanoate?

The canonical SMILES for [(1aS,3S,4S,4aS,5S,7S,8aR)-7-[tert-butyl(diphenyl)silyl]oxy-4-[2-[(2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3-methyl-2,3,4,4a,5,6,7,8-octahydro-1aH-naphtho[4a,5-b]oxiren-5-yl] (2S)-2-methylbutanoate is CC[C@H](C)C(=O)O[C@H]1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@]23O[C@H]2C[C@H](C)[C@H](CC[C@@H]2C[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)CC(=O)O2)[C@@H]13.

What is the InChIKey of [(1aS,3S,4S,4aS,5S,7S,8aR)-7-[tert-butyl(diphenyl)silyl]oxy-4-[2-[(2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3-methyl-2,3,4,4a,5,6,7,8-octahydro-1aH-naphtho[4a,5-b]oxiren-5-yl] (2S)-2-methylbutanoate?

The InChIKey is LJCBFUWIENKHEA-GOIQUSOCSA-N. The full InChI is InChI=1S/C55H72O7Si2/c1-10-38(2)52(57)59-48-35-42(62-64(54(7,8)9,45-27-19-13-20-28-45)46-29-21-14-22-30-46)37-55-49(60-55)33-39(3)47(51(48)55)32-31-40-34-41(36-50(56)58-40)61-63(53(4,5)6,43-23-15-11-16-24-43)44-25-17-12-18-26-44/h11-30,38-42,47-49,51H,10,31-37H2,1-9H3/t38-,39-,40+,41+,42-,47-,48-,49-,51-,55-/m0/s1.

What are the key properties of [(1aS,3S,4S,4aS,5S,7S,8aR)-7-[tert-butyl(diphenyl)silyl]oxy-4-[2-[(2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3-methyl-2,3,4,4a,5,6,7,8-octahydro-1aH-naphtho[4a,5-b]oxiren-5-yl] (2S)-2-methylbutanoate?

[(1aS,3S,4S,4aS,5S,7S,8aR)-7-[tert-butyl(diphenyl)silyl]oxy-4-[2-[(2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3-methyl-2,3,4,4a,5,6,7,8-octahydro-1aH-naphtho[4a,5-b]oxiren-5-yl] (2S)-2-methylbutanoate has a molecular weight of 901.35 g/mol, XLogP of 9.52, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1aS,3S,4S,4aS,5S,7S,8aR)-7-[tert-butyl(diphenyl)silyl]oxy-4-[2-[(2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3-methyl-2,3,4,4a,5,6,7,8-octahydro-1aH-naphtho[4a,5-b]oxiren-5-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 10328381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).