(4aR,6R,7R,8R,8aS)-7-azido-2-(4-methoxyphenyl)-6-[(1S,2S,3R,4S,5S,6R)-2,3,4,5-tetrakis(naphthalen-2-ylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol

C67H63N3O11 — CID 132529017

About (4aR,6R,7R,8R,8aS)-7-azido-2-(4-methoxyphenyl)-6-[(1S,2S,3R,4S,5S,6R)-2,3,4,5-tetrakis(naphthalen-2-ylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol

(4aR,6R,7R,8R,8aS)-7-azido-2-(4-methoxyphenyl)-6-[(1S,2S,3R,4S,5S,6R)-2,3,4,5-tetrakis(naphthalen-2-ylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (PubChem CID 132529017) has the molecular formula C67H63N3O11 and a molecular weight of 1086.25 g/mol. Its IUPAC name is (4aR,6R,7R,8R,8aS)-7-azido-2-(4-methoxyphenyl)-6-[(1S,2S,3R,4S,5S,6R)-2,3,4,5-tetrakis(naphthalen-2-ylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.

Molecular Properties

• Compound Name: (4aR,6R,7R,8R,8aS)-7-azido-2-(4-methoxyphenyl)-6-[(1S,2S,3R,4S,5S,6R)-2,3,4,5-tetrakis(naphthalen-2-ylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
• PubChem CID: 132529017
• Molecular Formula: C67H63N3O11
• Molecular Weight: 1086.25 g/mol
• Exact Mass: 1085.45
• IUPAC Name: (4aR,6R,7R,8R,8aS)-7-azido-2-(4-methoxyphenyl)-6-[(1S,2S,3R,4S,5S,6R)-2,3,4,5-tetrakis(naphthalen-2-ylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
• SMILES: C=CCO[C@@H]1[C@H](OCc2ccc3ccccc3c2)[C@H](OCc2ccc3ccccc3c2)[C@@H](OCc2ccc3ccccc3c2)[C@H](OCc2ccc3ccccc3c2)[C@H]1O[C@H]1O[C@@H]2COC(c3ccc(OC)cc3)O[C@H]2[C@H](O)[C@H]1N=[N+]=[N-]
• InChI: InChI=1S/C67H63N3O11/c1-3-32-73-63-61(75-38-43-21-25-47-13-5-9-17-52(47)34-43)60(74-37-42-20-24-46-12-4-8-16-51(46)33-42)62(76-39-44-22-26-48-14-6-10-18-53(48)35-44)64(77-40-45-23-27-49-15-7-11-19-54(49)36-45)65(63)81-67-57(69-70-68)58(71)59-56(79-67)41-78-66(80-59)50-28-30-55(72-2)31-29-50/h3-31,33-36,56-67,71H,1,32,37-41H2,2H3/t56-,57-,58-,59-,60+,61-,62-,63-,64+,65+,66?,67-/m1/s1
• InChIKey: KVJBRVMCOJYPEU-PXYZVEJJSA-N
• XLogP: 12.80
• TPSA: 161.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.25
LogP ≤ 5	12.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7R,8R,8aS)-7-azido-2-(4-methoxyphenyl)-6-[(1S,2S,3R,4S,5S,6R)-2,3,4,5-tetrakis(naphthalen-2-ylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?

The IUPAC name of (4aR,6R,7R,8R,8aS)-7-azido-2-(4-methoxyphenyl)-6-[(1S,2S,3R,4S,5S,6R)-2,3,4,5-tetrakis(naphthalen-2-ylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (CID 132529017) is (4aR,6R,7R,8R,8aS)-7-azido-2-(4-methoxyphenyl)-6-[(1S,2S,3R,4S,5S,6R)-2,3,4,5-tetrakis(naphthalen-2-ylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.

What is the SMILES notation for (4aR,6R,7R,8R,8aS)-7-azido-2-(4-methoxyphenyl)-6-[(1S,2S,3R,4S,5S,6R)-2,3,4,5-tetrakis(naphthalen-2-ylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?

The canonical SMILES for (4aR,6R,7R,8R,8aS)-7-azido-2-(4-methoxyphenyl)-6-[(1S,2S,3R,4S,5S,6R)-2,3,4,5-tetrakis(naphthalen-2-ylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is C=CCO[C@@H]1[C@H](OCc2ccc3ccccc3c2)[C@H](OCc2ccc3ccccc3c2)[C@@H](OCc2ccc3ccccc3c2)[C@H](OCc2ccc3ccccc3c2)[C@H]1O[C@H]1O[C@@H]2COC(c3ccc(OC)cc3)O[C@H]2[C@H](O)[C@H]1N=[N+]=[N-].

What is the InChIKey of (4aR,6R,7R,8R,8aS)-7-azido-2-(4-methoxyphenyl)-6-[(1S,2S,3R,4S,5S,6R)-2,3,4,5-tetrakis(naphthalen-2-ylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?

The InChIKey is KVJBRVMCOJYPEU-PXYZVEJJSA-N. The full InChI is InChI=1S/C67H63N3O11/c1-3-32-73-63-61(75-38-43-21-25-47-13-5-9-17-52(47)34-43)60(74-37-42-20-24-46-12-4-8-16-51(46)33-42)62(76-39-44-22-26-48-14-6-10-18-53(48)35-44)64(77-40-45-23-27-49-15-7-11-19-54(49)36-45)65(63)81-67-57(69-70-68)58(71)59-56(79-67)41-78-66(80-59)50-28-30-55(72-2)31-29-50/h3-31,33-36,56-67,71H,1,32,37-41H2,2H3/t56-,57-,58-,59-,60+,61-,62-,63-,64+,65+,66?,67-/m1/s1.

What are the key properties of (4aR,6R,7R,8R,8aS)-7-azido-2-(4-methoxyphenyl)-6-[(1S,2S,3R,4S,5S,6R)-2,3,4,5-tetrakis(naphthalen-2-ylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?

(4aR,6R,7R,8R,8aS)-7-azido-2-(4-methoxyphenyl)-6-[(1S,2S,3R,4S,5S,6R)-2,3,4,5-tetrakis(naphthalen-2-ylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol has a molecular weight of 1086.25 g/mol, XLogP of 12.80, 20 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6R,7R,8R,8aS)-7-azido-2-(4-methoxyphenyl)-6-[(1S,2S,3R,4S,5S,6R)-2,3,4,5-tetrakis(naphthalen-2-ylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is sourced from PubChem (CID 132529017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).