(1S)-1-[(2S,3S,4aS,6R,7S,9R,10aR)-7-[(4-bromophenyl)methoxy]-6-[(4-bromophenyl)methoxymethyl]-2,9-dimethyl-3-triethylsilyloxy-4,4a,6,7,8,9,10,10a-octahydro-3H-pyrano[3,2-b]oxocin-2-yl]-2-[(2R,3S,5Z,8R,9S)-3-[tert-butyl(dimethyl)silyl]oxy-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-2-yl]ethanol

C64H92Br2O10Si2 — CID 11679745

About (1S)-1-[(2S,3S,4aS,6R,7S,9R,10aR)-7-[(4-bromophenyl)methoxy]-6-[(4-bromophenyl)methoxymethyl]-2,9-dimethyl-3-triethylsilyloxy-4,4a,6,7,8,9,10,10a-octahydro-3H-pyrano[3,2-b]oxocin-2-yl]-2-[(2R,3S,5Z,8R,9S)-3-[tert-butyl(dimethyl)silyl]oxy-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-2-yl]ethanol

(1S)-1-[(2S,3S,4aS,6R,7S,9R,10aR)-7-[(4-bromophenyl)methoxy]-6-[(4-bromophenyl)methoxymethyl]-2,9-dimethyl-3-triethylsilyloxy-4,4a,6,7,8,9,10,10a-octahydro-3H-pyrano[3,2-b]oxocin-2-yl]-2-[(2R,3S,5Z,8R,9S)-3-[tert-butyl(dimethyl)silyl]oxy-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-2-yl]ethanol (PubChem CID 11679745) has the molecular formula C64H92Br2O10Si2 and a molecular weight of 1237.41 g/mol. Its IUPAC name is (1S)-1-[(2S,3S,4aS,6R,7S,9R,10aR)-7-[(4-bromophenyl)methoxy]-6-[(4-bromophenyl)methoxymethyl]-2,9-dimethyl-3-triethylsilyloxy-4,4a,6,7,8,9,10,10a-octahydro-3H-pyrano[3,2-b]oxocin-2-yl]-2-[(2R,3S,5Z,8R,9S)-3-[tert-butyl(dimethyl)silyl]oxy-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-2-yl]ethanol.

Molecular Properties

• Compound Name: (1S)-1-[(2S,3S,4aS,6R,7S,9R,10aR)-7-[(4-bromophenyl)methoxy]-6-[(4-bromophenyl)methoxymethyl]-2,9-dimethyl-3-triethylsilyloxy-4,4a,6,7,8,9,10,10a-octahydro-3H-pyrano[3,2-b]oxocin-2-yl]-2-[(2R,3S,5Z,8R,9S)-3-[tert-butyl(dimethyl)silyl]oxy-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-2-yl]ethanol
• PubChem CID: 11679745
• Molecular Formula: C64H92Br2O10Si2
• Molecular Weight: 1237.41 g/mol
• Exact Mass: 1234.46
• IUPAC Name: (1S)-1-[(2S,3S,4aS,6R,7S,9R,10aR)-7-[(4-bromophenyl)methoxy]-6-[(4-bromophenyl)methoxymethyl]-2,9-dimethyl-3-triethylsilyloxy-4,4a,6,7,8,9,10,10a-octahydro-3H-pyrano[3,2-b]oxocin-2-yl]-2-[(2R,3S,5Z,8R,9S)-3-[tert-butyl(dimethyl)silyl]oxy-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-2-yl]ethanol
• SMILES: CC[Si](CC)(CC)O[C@H]1C[C@@H]2O[C@H](COCc3ccc(Br)cc3)[C@@H](OCc3ccc(Br)cc3)C[C@@H](C)C[C@H]2O[C@@]1(C)[C@@H](O)C[C@H]1O[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)C/C=C\C[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C64H92Br2O10Si2/c1-11-78(12-2,13-3)76-62-39-57-58(37-46(4)36-55(71-43-50-30-34-52(66)35-31-50)60(73-57)45-69-41-49-28-32-51(65)33-29-49)74-64(62,8)61(67)38-56-54(75-77(9,10)63(5,6)7)27-21-20-26-53(70-42-48-24-18-15-19-25-48)59(72-56)44-68-40-47-22-16-14-17-23-47/h14-25,28-35,46,53-62,67H,11-13,26-27,36-45H2,1-10H3/b21-20-/t46-,53-,54+,55+,56-,57+,58-,59+,60-,61+,62+,64+/m1/s1
• InChIKey: OXDFBNBDCOUBPD-FEFIXMIRSA-N
• XLogP: 15.48
• TPSA: 103.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1237.41
LogP ≤ 5	15.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2S,3S,4aS,6R,7S,9R,10aR)-7-[(4-bromophenyl)methoxy]-6-[(4-bromophenyl)methoxymethyl]-2,9-dimethyl-3-triethylsilyloxy-4,4a,6,7,8,9,10,10a-octahydro-3H-pyrano[3,2-b]oxocin-2-yl]-2-[(2R,3S,5Z,8R,9S)-3-[tert-butyl(dimethyl)silyl]oxy-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-2-yl]ethanol?

The IUPAC name of (1S)-1-[(2S,3S,4aS,6R,7S,9R,10aR)-7-[(4-bromophenyl)methoxy]-6-[(4-bromophenyl)methoxymethyl]-2,9-dimethyl-3-triethylsilyloxy-4,4a,6,7,8,9,10,10a-octahydro-3H-pyrano[3,2-b]oxocin-2-yl]-2-[(2R,3S,5Z,8R,9S)-3-[tert-butyl(dimethyl)silyl]oxy-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-2-yl]ethanol (CID 11679745) is (1S)-1-[(2S,3S,4aS,6R,7S,9R,10aR)-7-[(4-bromophenyl)methoxy]-6-[(4-bromophenyl)methoxymethyl]-2,9-dimethyl-3-triethylsilyloxy-4,4a,6,7,8,9,10,10a-octahydro-3H-pyrano[3,2-b]oxocin-2-yl]-2-[(2R,3S,5Z,8R,9S)-3-[tert-butyl(dimethyl)silyl]oxy-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-2-yl]ethanol.

What is the SMILES notation for (1S)-1-[(2S,3S,4aS,6R,7S,9R,10aR)-7-[(4-bromophenyl)methoxy]-6-[(4-bromophenyl)methoxymethyl]-2,9-dimethyl-3-triethylsilyloxy-4,4a,6,7,8,9,10,10a-octahydro-3H-pyrano[3,2-b]oxocin-2-yl]-2-[(2R,3S,5Z,8R,9S)-3-[tert-butyl(dimethyl)silyl]oxy-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-2-yl]ethanol?

The canonical SMILES for (1S)-1-[(2S,3S,4aS,6R,7S,9R,10aR)-7-[(4-bromophenyl)methoxy]-6-[(4-bromophenyl)methoxymethyl]-2,9-dimethyl-3-triethylsilyloxy-4,4a,6,7,8,9,10,10a-octahydro-3H-pyrano[3,2-b]oxocin-2-yl]-2-[(2R,3S,5Z,8R,9S)-3-[tert-butyl(dimethyl)silyl]oxy-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-2-yl]ethanol is CC[Si](CC)(CC)O[C@H]1C[C@@H]2O[C@H](COCc3ccc(Br)cc3)[C@@H](OCc3ccc(Br)cc3)C[C@@H](C)C[C@H]2O[C@@]1(C)[C@@H](O)C[C@H]1O[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)C/C=C\C[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (1S)-1-[(2S,3S,4aS,6R,7S,9R,10aR)-7-[(4-bromophenyl)methoxy]-6-[(4-bromophenyl)methoxymethyl]-2,9-dimethyl-3-triethylsilyloxy-4,4a,6,7,8,9,10,10a-octahydro-3H-pyrano[3,2-b]oxocin-2-yl]-2-[(2R,3S,5Z,8R,9S)-3-[tert-butyl(dimethyl)silyl]oxy-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-2-yl]ethanol?

The InChIKey is OXDFBNBDCOUBPD-FEFIXMIRSA-N. The full InChI is InChI=1S/C64H92Br2O10Si2/c1-11-78(12-2,13-3)76-62-39-57-58(37-46(4)36-55(71-43-50-30-34-52(66)35-31-50)60(73-57)45-69-41-49-28-32-51(65)33-29-49)74-64(62,8)61(67)38-56-54(75-77(9,10)63(5,6)7)27-21-20-26-53(70-42-48-24-18-15-19-25-48)59(72-56)44-68-40-47-22-16-14-17-23-47/h14-25,28-35,46,53-62,67H,11-13,26-27,36-45H2,1-10H3/b21-20-/t46-,53-,54+,55+,56-,57+,58-,59+,60-,61+,62+,64+/m1/s1.

What are the key properties of (1S)-1-[(2S,3S,4aS,6R,7S,9R,10aR)-7-[(4-bromophenyl)methoxy]-6-[(4-bromophenyl)methoxymethyl]-2,9-dimethyl-3-triethylsilyloxy-4,4a,6,7,8,9,10,10a-octahydro-3H-pyrano[3,2-b]oxocin-2-yl]-2-[(2R,3S,5Z,8R,9S)-3-[tert-butyl(dimethyl)silyl]oxy-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-2-yl]ethanol?

(1S)-1-[(2S,3S,4aS,6R,7S,9R,10aR)-7-[(4-bromophenyl)methoxy]-6-[(4-bromophenyl)methoxymethyl]-2,9-dimethyl-3-triethylsilyloxy-4,4a,6,7,8,9,10,10a-octahydro-3H-pyrano[3,2-b]oxocin-2-yl]-2-[(2R,3S,5Z,8R,9S)-3-[tert-butyl(dimethyl)silyl]oxy-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-2-yl]ethanol has a molecular weight of 1237.41 g/mol, XLogP of 15.48, 24 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[(2S,3S,4aS,6R,7S,9R,10aR)-7-[(4-bromophenyl)methoxy]-6-[(4-bromophenyl)methoxymethyl]-2,9-dimethyl-3-triethylsilyloxy-4,4a,6,7,8,9,10,10a-octahydro-3H-pyrano[3,2-b]oxocin-2-yl]-2-[(2R,3S,5Z,8R,9S)-3-[tert-butyl(dimethyl)silyl]oxy-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-2-yl]ethanol is sourced from PubChem (CID 11679745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).