(2S,4aR,6R,7S,8S,8aR)-8-[[(2S,4aR,6S,7S,8S,8aR)-8-[[(2S,4aR,6S,7S,8S,8aR)-8-[[(2S,4aR,6S,7S,8S,8aR)-2-cyano-2-[(2-iodophenyl)methyl]-8-(naphthalen-2-ylmethoxy)-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-cyano-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-cyano-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-cyclohexyloxy-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile

C105H100I4N4O21 — CID 11961774

About (2S,4aR,6R,7S,8S,8aR)-8-[[(2S,4aR,6S,7S,8S,8aR)-8-[[(2S,4aR,6S,7S,8S,8aR)-8-[[(2S,4aR,6S,7S,8S,8aR)-2-cyano-2-[(2-iodophenyl)methyl]-8-(naphthalen-2-ylmethoxy)-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-cyano-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-cyano-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-cyclohexyloxy-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile

(2S,4aR,6R,7S,8S,8aR)-8-[[(2S,4aR,6S,7S,8S,8aR)-8-[[(2S,4aR,6S,7S,8S,8aR)-8-[[(2S,4aR,6S,7S,8S,8aR)-2-cyano-2-[(2-iodophenyl)methyl]-8-(naphthalen-2-ylmethoxy)-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-cyano-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-cyano-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-cyclohexyloxy-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile (PubChem CID 11961774) has the molecular formula C105H100I4N4O21 and a molecular weight of 2261.58 g/mol. Its IUPAC name is (2S,4aR,6R,7S,8S,8aR)-8-[[(2S,4aR,6S,7S,8S,8aR)-8-[[(2S,4aR,6S,7S,8S,8aR)-8-[[(2S,4aR,6S,7S,8S,8aR)-2-cyano-2-[(2-iodophenyl)methyl]-8-(naphthalen-2-ylmethoxy)-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-cyano-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-cyano-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-cyclohexyloxy-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile.

Molecular Properties

• Compound Name: (2S,4aR,6R,7S,8S,8aR)-8-[[(2S,4aR,6S,7S,8S,8aR)-8-[[(2S,4aR,6S,7S,8S,8aR)-8-[[(2S,4aR,6S,7S,8S,8aR)-2-cyano-2-[(2-iodophenyl)methyl]-8-(naphthalen-2-ylmethoxy)-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-cyano-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-cyano-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-cyclohexyloxy-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile
• PubChem CID: 11961774
• Molecular Formula: C105H100I4N4O21
• Molecular Weight: 2261.58 g/mol
• Exact Mass: 2260.31
• IUPAC Name: (2S,4aR,6R,7S,8S,8aR)-8-[[(2S,4aR,6S,7S,8S,8aR)-8-[[(2S,4aR,6S,7S,8S,8aR)-8-[[(2S,4aR,6S,7S,8S,8aR)-2-cyano-2-[(2-iodophenyl)methyl]-8-(naphthalen-2-ylmethoxy)-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-cyano-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-cyano-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-cyclohexyloxy-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile
• SMILES: N#C[C@@]1(Cc2ccccc2I)OC[C@H]2O[C@@H](O[C@@H]3[C@H](OCc4ccccc4)[C@H](O[C@@H]4[C@H](OCc5ccccc5)[C@H](O[C@@H]5[C@H](OCc6ccccc6)[C@H](OC6CCCCC6)O[C@@H]6CO[C@@](C#N)(Cc7ccccc7I)O[C@@H]56)O[C@@H]5CO[C@@](C#N)(Cc6ccccc6I)O[C@@H]45)O[C@@H]4CO[C@@](C#N)(Cc5ccccc5I)O[C@@H]34)[C@@H](OCc3ccccc3)[C@@H](OCc3ccc4ccccc4c3)[C@@H]2O1
• InChI: InChI=1S/C105H100I4N4O21/c106-78-42-22-18-36-73(78)49-102(62-110)119-58-82-86(131-102)90(114-57-70-46-47-71-34-16-17-35-72(71)48-70)94(115-53-66-26-6-1-7-27-66)99(125-82)128-92-88-84(60-121-104(64-112,133-88)51-75-38-20-24-44-80(75)108)127-101(96(92)117-55-68-30-10-3-11-31-68)130-93-89-85(61-122-105(65-113,134-89)52-76-39-21-25-45-81(76)109)126-100(97(93)118-56-69-32-12-4-13-33-69)129-91-87-83(59-120-103(63-111,132-87)50-74-37-19-23-43-79(74)107)124-98(123-77-40-14-5-15-41-77)95(91)116-54-67-28-8-2-9-29-67/h1-4,6-13,16-39,42-48,77,82-101H,5,14-15,40-41,49-61H2/t82-,83-,84-,85-,86-,87-,88-,89-,90+,91+,92+,93+,94+,95+,96+,97+,98-,99+,100+,101+,102+,103+,104+,105+/m1/s1
• InChIKey: XAVIQMXORAVKAM-ZMPYCRCFSA-N
• XLogP: 17.40
• TPSA: 288.99 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 31
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2261.58
LogP ≤ 5	17.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,6R,7S,8S,8aR)-8-[[(2S,4aR,6S,7S,8S,8aR)-8-[[(2S,4aR,6S,7S,8S,8aR)-8-[[(2S,4aR,6S,7S,8S,8aR)-2-cyano-2-[(2-iodophenyl)methyl]-8-(naphthalen-2-ylmethoxy)-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-cyano-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-cyano-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-cyclohexyloxy-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile?

The IUPAC name of (2S,4aR,6R,7S,8S,8aR)-8-[[(2S,4aR,6S,7S,8S,8aR)-8-[[(2S,4aR,6S,7S,8S,8aR)-8-[[(2S,4aR,6S,7S,8S,8aR)-2-cyano-2-[(2-iodophenyl)methyl]-8-(naphthalen-2-ylmethoxy)-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-cyano-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-cyano-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-cyclohexyloxy-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile (CID 11961774) is (2S,4aR,6R,7S,8S,8aR)-8-[[(2S,4aR,6S,7S,8S,8aR)-8-[[(2S,4aR,6S,7S,8S,8aR)-8-[[(2S,4aR,6S,7S,8S,8aR)-2-cyano-2-[(2-iodophenyl)methyl]-8-(naphthalen-2-ylmethoxy)-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-cyano-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-cyano-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-cyclohexyloxy-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile.

What is the SMILES notation for (2S,4aR,6R,7S,8S,8aR)-8-[[(2S,4aR,6S,7S,8S,8aR)-8-[[(2S,4aR,6S,7S,8S,8aR)-8-[[(2S,4aR,6S,7S,8S,8aR)-2-cyano-2-[(2-iodophenyl)methyl]-8-(naphthalen-2-ylmethoxy)-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-cyano-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-cyano-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-cyclohexyloxy-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile?

The canonical SMILES for (2S,4aR,6R,7S,8S,8aR)-8-[[(2S,4aR,6S,7S,8S,8aR)-8-[[(2S,4aR,6S,7S,8S,8aR)-8-[[(2S,4aR,6S,7S,8S,8aR)-2-cyano-2-[(2-iodophenyl)methyl]-8-(naphthalen-2-ylmethoxy)-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-cyano-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-cyano-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-cyclohexyloxy-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile is N#C[C@@]1(Cc2ccccc2I)OC[C@H]2O[C@@H](O[C@@H]3[C@H](OCc4ccccc4)[C@H](O[C@@H]4[C@H](OCc5ccccc5)[C@H](O[C@@H]5[C@H](OCc6ccccc6)[C@H](OC6CCCCC6)O[C@@H]6CO[C@@](C#N)(Cc7ccccc7I)O[C@@H]56)O[C@@H]5CO[C@@](C#N)(Cc6ccccc6I)O[C@@H]45)O[C@@H]4CO[C@@](C#N)(Cc5ccccc5I)O[C@@H]34)[C@@H](OCc3ccccc3)[C@@H](OCc3ccc4ccccc4c3)[C@@H]2O1.

What is the InChIKey of (2S,4aR,6R,7S,8S,8aR)-8-[[(2S,4aR,6S,7S,8S,8aR)-8-[[(2S,4aR,6S,7S,8S,8aR)-8-[[(2S,4aR,6S,7S,8S,8aR)-2-cyano-2-[(2-iodophenyl)methyl]-8-(naphthalen-2-ylmethoxy)-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-cyano-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-cyano-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-cyclohexyloxy-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile?

The InChIKey is XAVIQMXORAVKAM-ZMPYCRCFSA-N. The full InChI is InChI=1S/C105H100I4N4O21/c106-78-42-22-18-36-73(78)49-102(62-110)119-58-82-86(131-102)90(114-57-70-46-47-71-34-16-17-35-72(71)48-70)94(115-53-66-26-6-1-7-27-66)99(125-82)128-92-88-84(60-121-104(64-112,133-88)51-75-38-20-24-44-80(75)108)127-101(96(92)117-55-68-30-10-3-11-31-68)130-93-89-85(61-122-105(65-113,134-89)52-76-39-21-25-45-81(76)109)126-100(97(93)118-56-69-32-12-4-13-33-69)129-91-87-83(59-120-103(63-111,132-87)50-74-37-19-23-43-79(74)107)124-98(123-77-40-14-5-15-41-77)95(91)116-54-67-28-8-2-9-29-67/h1-4,6-13,16-39,42-48,77,82-101H,5,14-15,40-41,49-61H2/t82-,83-,84-,85-,86-,87-,88-,89-,90+,91+,92+,93+,94+,95+,96+,97+,98-,99+,100+,101+,102+,103+,104+,105+/m1/s1.

What are the key properties of (2S,4aR,6R,7S,8S,8aR)-8-[[(2S,4aR,6S,7S,8S,8aR)-8-[[(2S,4aR,6S,7S,8S,8aR)-8-[[(2S,4aR,6S,7S,8S,8aR)-2-cyano-2-[(2-iodophenyl)methyl]-8-(naphthalen-2-ylmethoxy)-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-cyano-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-cyano-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-cyclohexyloxy-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile?

(2S,4aR,6R,7S,8S,8aR)-8-[[(2S,4aR,6S,7S,8S,8aR)-8-[[(2S,4aR,6S,7S,8S,8aR)-8-[[(2S,4aR,6S,7S,8S,8aR)-2-cyano-2-[(2-iodophenyl)methyl]-8-(naphthalen-2-ylmethoxy)-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-cyano-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-cyano-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-cyclohexyloxy-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile has a molecular weight of 2261.58 g/mol, XLogP of 17.40, 31 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aR,6R,7S,8S,8aR)-8-[[(2S,4aR,6S,7S,8S,8aR)-8-[[(2S,4aR,6S,7S,8S,8aR)-8-[[(2S,4aR,6S,7S,8S,8aR)-2-cyano-2-[(2-iodophenyl)methyl]-8-(naphthalen-2-ylmethoxy)-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-cyano-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-cyano-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-cyclohexyloxy-2-[(2-iodophenyl)methyl]-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile is sourced from PubChem (CID 11961774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).