(4aR,6S,7R,8S,8aR)-6-[(4aR,6S,7R,8S,8aR)-6-(4-methoxyphenoxy)-7-phenylmethoxyspiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxy-7,8-bis(phenylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]

C52H62O12 — CID 102466527

About (4aR,6S,7R,8S,8aR)-6-[(4aR,6S,7R,8S,8aR)-6-(4-methoxyphenoxy)-7-phenylmethoxyspiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxy-7,8-bis(phenylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]

(4aR,6S,7R,8S,8aR)-6-[(4aR,6S,7R,8S,8aR)-6-(4-methoxyphenoxy)-7-phenylmethoxyspiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxy-7,8-bis(phenylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane] (PubChem CID 102466527) has the molecular formula C52H62O12 and a molecular weight of 879.06 g/mol. Its IUPAC name is (4aR,6S,7R,8S,8aR)-6-[(4aR,6S,7R,8S,8aR)-6-(4-methoxyphenoxy)-7-phenylmethoxyspiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxy-7,8-bis(phenylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane].

Molecular Properties

• Compound Name: (4aR,6S,7R,8S,8aR)-6-[(4aR,6S,7R,8S,8aR)-6-(4-methoxyphenoxy)-7-phenylmethoxyspiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxy-7,8-bis(phenylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]
• PubChem CID: 102466527
• Molecular Formula: C52H62O12
• Molecular Weight: 879.06 g/mol
• Exact Mass: 878.42
• IUPAC Name: (4aR,6S,7R,8S,8aR)-6-[(4aR,6S,7R,8S,8aR)-6-(4-methoxyphenoxy)-7-phenylmethoxyspiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxy-7,8-bis(phenylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]
• SMILES: COc1ccc(O[C@@H]2O[C@@H]3COC4(CCCCC4)O[C@H]3[C@H](O[C@@H]3O[C@@H]4COC5(CCCCC5)O[C@H]4[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@H]2OCc2ccccc2)cc1
• InChI: InChI=1S/C52H62O12/c1-53-39-23-25-40(26-24-39)59-49-48(56-33-38-21-11-4-12-22-38)46(44-42(60-49)35-58-52(64-44)29-15-6-16-30-52)62-50-47(55-32-37-19-9-3-10-20-37)45(54-31-36-17-7-2-8-18-36)43-41(61-50)34-57-51(63-43)27-13-5-14-28-51/h2-4,7-12,17-26,41-50H,5-6,13-16,27-35H2,1H3/t41-,42-,43-,44-,45+,46+,47-,48-,49-,50+/m1/s1
• InChIKey: DODTUXKREYOOKM-OUQNYIIUSA-N
• XLogP: 8.82
• TPSA: 110.76 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.06
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7R,8S,8aR)-6-[(4aR,6S,7R,8S,8aR)-6-(4-methoxyphenoxy)-7-phenylmethoxyspiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxy-7,8-bis(phenylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]?

The IUPAC name of (4aR,6S,7R,8S,8aR)-6-[(4aR,6S,7R,8S,8aR)-6-(4-methoxyphenoxy)-7-phenylmethoxyspiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxy-7,8-bis(phenylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane] (CID 102466527) is (4aR,6S,7R,8S,8aR)-6-[(4aR,6S,7R,8S,8aR)-6-(4-methoxyphenoxy)-7-phenylmethoxyspiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxy-7,8-bis(phenylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane].

What is the SMILES notation for (4aR,6S,7R,8S,8aR)-6-[(4aR,6S,7R,8S,8aR)-6-(4-methoxyphenoxy)-7-phenylmethoxyspiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxy-7,8-bis(phenylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]?

The canonical SMILES for (4aR,6S,7R,8S,8aR)-6-[(4aR,6S,7R,8S,8aR)-6-(4-methoxyphenoxy)-7-phenylmethoxyspiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxy-7,8-bis(phenylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane] is COc1ccc(O[C@@H]2O[C@@H]3COC4(CCCCC4)O[C@H]3[C@H](O[C@@H]3O[C@@H]4COC5(CCCCC5)O[C@H]4[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@H]2OCc2ccccc2)cc1.

What is the InChIKey of (4aR,6S,7R,8S,8aR)-6-[(4aR,6S,7R,8S,8aR)-6-(4-methoxyphenoxy)-7-phenylmethoxyspiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxy-7,8-bis(phenylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]?

The InChIKey is DODTUXKREYOOKM-OUQNYIIUSA-N. The full InChI is InChI=1S/C52H62O12/c1-53-39-23-25-40(26-24-39)59-49-48(56-33-38-21-11-4-12-22-38)46(44-42(60-49)35-58-52(64-44)29-15-6-16-30-52)62-50-47(55-32-37-19-9-3-10-20-37)45(54-31-36-17-7-2-8-18-36)43-41(61-50)34-57-51(63-43)27-13-5-14-28-51/h2-4,7-12,17-26,41-50H,5-6,13-16,27-35H2,1H3/t41-,42-,43-,44-,45+,46+,47-,48-,49-,50+/m1/s1.

What are the key properties of (4aR,6S,7R,8S,8aR)-6-[(4aR,6S,7R,8S,8aR)-6-(4-methoxyphenoxy)-7-phenylmethoxyspiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxy-7,8-bis(phenylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]?

(4aR,6S,7R,8S,8aR)-6-[(4aR,6S,7R,8S,8aR)-6-(4-methoxyphenoxy)-7-phenylmethoxyspiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxy-7,8-bis(phenylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane] has a molecular weight of 879.06 g/mol, XLogP of 8.82, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6S,7R,8S,8aR)-6-[(4aR,6S,7R,8S,8aR)-6-(4-methoxyphenoxy)-7-phenylmethoxyspiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxy-7,8-bis(phenylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane] is sourced from PubChem (CID 102466527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).