(2R,4aR,6S)-7-[(2S,4R,5S)-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C36H44O8 — CID 126608880

About (2R,4aR,6S)-7-[(2S,4R,5S)-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(2R,4aR,6S)-7-[(2S,4R,5S)-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 126608880) has the molecular formula C36H44O8 and a molecular weight of 604.74 g/mol. Its IUPAC name is (2R,4aR,6S)-7-[(2S,4R,5S)-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

• Compound Name: (2R,4aR,6S)-7-[(2S,4R,5S)-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• PubChem CID: 126608880
• Molecular Formula: C36H44O8
• Molecular Weight: 604.74 g/mol
• Exact Mass: 604.30
• IUPAC Name: (2R,4aR,6S)-7-[(2S,4R,5S)-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• SMILES: CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)OC2C(OCc2ccccc2)C1O[C@H]1C[C@@H](C)[C@H](C)C(COCc2ccccc2)O1
• InChI: InChI=1S/C36H44O8/c1-24-19-31(41-29(25(24)2)22-38-20-26-13-7-4-8-14-26)43-34-33(39-21-27-15-9-5-10-16-27)32-30(42-36(34)37-3)23-40-35(44-32)28-17-11-6-12-18-28/h4-18,24-25,29-36H,19-23H2,1-3H3/t24-,25+,29?,30-,31+,32?,33?,34?,35-,36+/m1/s1
• InChIKey: KFUQVKOGYSBRCR-DPAVHRJXSA-N
• XLogP: 6.05
• TPSA: 73.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.74
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6S)-7-[(2S,4R,5S)-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The IUPAC name of (2R,4aR,6S)-7-[(2S,4R,5S)-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 126608880) is (2R,4aR,6S)-7-[(2S,4R,5S)-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

What is the SMILES notation for (2R,4aR,6S)-7-[(2S,4R,5S)-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The canonical SMILES for (2R,4aR,6S)-7-[(2S,4R,5S)-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)OC2C(OCc2ccccc2)C1O[C@H]1C[C@@H](C)[C@H](C)C(COCc2ccccc2)O1.

What is the InChIKey of (2R,4aR,6S)-7-[(2S,4R,5S)-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The InChIKey is KFUQVKOGYSBRCR-DPAVHRJXSA-N. The full InChI is InChI=1S/C36H44O8/c1-24-19-31(41-29(25(24)2)22-38-20-26-13-7-4-8-14-26)43-34-33(39-21-27-15-9-5-10-16-27)32-30(42-36(34)37-3)23-40-35(44-32)28-17-11-6-12-18-28/h4-18,24-25,29-36H,19-23H2,1-3H3/t24-,25+,29?,30-,31+,32?,33?,34?,35-,36+/m1/s1.

What are the key properties of (2R,4aR,6S)-7-[(2S,4R,5S)-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

(2R,4aR,6S)-7-[(2S,4R,5S)-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 604.74 g/mol, XLogP of 6.05, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aR,6S)-7-[(2S,4R,5S)-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 126608880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).