(4aR,6R,7S,8S,8aR)-6-cyclohexyloxy-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C33H38O6 — CID 122226975

About (4aR,6R,7S,8S,8aR)-6-cyclohexyloxy-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(4aR,6R,7S,8S,8aR)-6-cyclohexyloxy-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 122226975) has the molecular formula C33H38O6 and a molecular weight of 530.66 g/mol. Its IUPAC name is (4aR,6R,7S,8S,8aR)-6-cyclohexyloxy-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

• Compound Name: (4aR,6R,7S,8S,8aR)-6-cyclohexyloxy-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• PubChem CID: 122226975
• Molecular Formula: C33H38O6
• Molecular Weight: 530.66 g/mol
• Exact Mass: 530.27
• IUPAC Name: (4aR,6R,7S,8S,8aR)-6-cyclohexyloxy-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• SMILES: c1ccc(CO[C@@H]2[C@H](OCc3ccccc3)[C@H](OC3CCCCC3)O[C@@H]3COC(c4ccccc4)O[C@@H]23)cc1
• InChI: InChI=1S/C33H38O6/c1-5-13-24(14-6-1)21-34-30-29-28(23-36-32(39-29)26-17-9-3-10-18-26)38-33(37-27-19-11-4-12-20-27)31(30)35-22-25-15-7-2-8-16-25/h1-3,5-10,13-18,27-33H,4,11-12,19-23H2/t28-,29-,30+,31+,32?,33-/m1/s1
• InChIKey: FZGKUFXRDWSJTC-FLQYFCLYSA-N
• XLogP: 6.35
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.66
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7S,8S,8aR)-6-cyclohexyloxy-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The IUPAC name of (4aR,6R,7S,8S,8aR)-6-cyclohexyloxy-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 122226975) is (4aR,6R,7S,8S,8aR)-6-cyclohexyloxy-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

What is the SMILES notation for (4aR,6R,7S,8S,8aR)-6-cyclohexyloxy-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The canonical SMILES for (4aR,6R,7S,8S,8aR)-6-cyclohexyloxy-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is c1ccc(CO[C@@H]2[C@H](OCc3ccccc3)[C@H](OC3CCCCC3)O[C@@H]3COC(c4ccccc4)O[C@@H]23)cc1.

What is the InChIKey of (4aR,6R,7S,8S,8aR)-6-cyclohexyloxy-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The InChIKey is FZGKUFXRDWSJTC-FLQYFCLYSA-N. The full InChI is InChI=1S/C33H38O6/c1-5-13-24(14-6-1)21-34-30-29-28(23-36-32(39-29)26-17-9-3-10-18-26)38-33(37-27-19-11-4-12-20-27)31(30)35-22-25-15-7-2-8-16-25/h1-3,5-10,13-18,27-33H,4,11-12,19-23H2/t28-,29-,30+,31+,32?,33-/m1/s1.

What are the key properties of (4aR,6R,7S,8S,8aR)-6-cyclohexyloxy-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

(4aR,6R,7S,8S,8aR)-6-cyclohexyloxy-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 530.66 g/mol, XLogP of 6.35, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6R,7S,8S,8aR)-6-cyclohexyloxy-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 122226975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).