(6S,8S,8aR)-6-methyl-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate

C65H72O11Si — CID 90710477

About (6S,8S,8aR)-6-methyl-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate

(6S,8S,8aR)-6-methyl-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate (PubChem CID 90710477) has the molecular formula C65H72O11Si and a molecular weight of 1057.37 g/mol. Its IUPAC name is (6S,8S,8aR)-6-methyl-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate.

Molecular Properties

• Compound Name: (6S,8S,8aR)-6-methyl-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
• PubChem CID: 90710477
• Molecular Formula: C65H72O11Si
• Molecular Weight: 1057.37 g/mol
• Exact Mass: 1056.48
• IUPAC Name: (6S,8S,8aR)-6-methyl-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
• SMILES: C[C@@H]1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@H](OCc2ccccc2)C1OC(=O)c1ccccc1.C[C@@H]1OC2COC(c3ccccc3)O[C@H]2[C@@H](OCc2ccccc2)C1OCc1ccccc1
• InChI: InChI=1S/C37H42O6Si.C28H30O5/c1-27-34(43-36(39)29-19-11-6-12-20-29)35(40-25-28-17-9-5-10-18-28)33(38)32(42-27)26-41-44(37(2,3)4,30-21-13-7-14-22-30)31-23-15-8-16-24-31;1-20-25(29-17-21-11-5-2-6-12-21)27(30-18-22-13-7-3-8-14-22)26-24(32-20)19-31-28(33-26)23-15-9-4-10-16-23/h5-24,27,32-35,38H,25-26H2,1-4H3;2-16,20,24-28H,17-19H2,1H3/t27-,32?,33+,34?,35-;20-,24?,25?,26+,27-,28?/m00/s1
• InChIKey: VGYBOSBVFQIEIR-FCEPENCRSA-N
• XLogP: 10.58
• TPSA: 120.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.37
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,8S,8aR)-6-methyl-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate?

The IUPAC name of (6S,8S,8aR)-6-methyl-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate (CID 90710477) is (6S,8S,8aR)-6-methyl-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate.

What is the SMILES notation for (6S,8S,8aR)-6-methyl-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate?

The canonical SMILES for (6S,8S,8aR)-6-methyl-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate is C[C@@H]1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@H](OCc2ccccc2)C1OC(=O)c1ccccc1.C[C@@H]1OC2COC(c3ccccc3)O[C@H]2[C@@H](OCc2ccccc2)C1OCc1ccccc1.

What is the InChIKey of (6S,8S,8aR)-6-methyl-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate?

The InChIKey is VGYBOSBVFQIEIR-FCEPENCRSA-N. The full InChI is InChI=1S/C37H42O6Si.C28H30O5/c1-27-34(43-36(39)29-19-11-6-12-20-29)35(40-25-28-17-9-5-10-18-28)33(38)32(42-27)26-41-44(37(2,3)4,30-21-13-7-14-22-30)31-23-15-8-16-24-31;1-20-25(29-17-21-11-5-2-6-12-21)27(30-18-22-13-7-3-8-14-22)26-24(32-20)19-31-28(33-26)23-15-9-4-10-16-23/h5-24,27,32-35,38H,25-26H2,1-4H3;2-16,20,24-28H,17-19H2,1H3/t27-,32?,33+,34?,35-;20-,24?,25?,26+,27-,28?/m00/s1.

What are the key properties of (6S,8S,8aR)-6-methyl-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate?

(6S,8S,8aR)-6-methyl-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate has a molecular weight of 1057.37 g/mol, XLogP of 10.58, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,8S,8aR)-6-methyl-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine;[(2S,4S,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate is sourced from PubChem (CID 90710477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).