(4aS,6R,8aR)-6-[(2R,3R,6R)-6-[(3S,4R,6S)-4,5-dimethoxy-6-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C40H58O15 — CID 59979185

About (4aS,6R,8aR)-6-[(2R,3R,6R)-6-[(3S,4R,6S)-4,5-dimethoxy-6-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(4aS,6R,8aR)-6-[(2R,3R,6R)-6-[(3S,4R,6S)-4,5-dimethoxy-6-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 59979185) has the molecular formula C40H58O15 and a molecular weight of 778.89 g/mol. Its IUPAC name is (4aS,6R,8aR)-6-[(2R,3R,6R)-6-[(3S,4R,6S)-4,5-dimethoxy-6-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

• Compound Name: (4aS,6R,8aR)-6-[(2R,3R,6R)-6-[(3S,4R,6S)-4,5-dimethoxy-6-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• PubChem CID: 59979185
• Molecular Formula: C40H58O15
• Molecular Weight: 778.89 g/mol
• Exact Mass: 778.38
• IUPAC Name: (4aS,6R,8aR)-6-[(2R,3R,6R)-6-[(3S,4R,6S)-4,5-dimethoxy-6-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• SMILES: COC[C@H]1O[C@H](O[C@H]2C(COCc3ccccc3)O[C@@H](C)C(OC)[C@H]2OC)C(OC)C(OC)[C@@H]1O[C@H]1O[C@H]2COC(c3ccccc3)O[C@H]2C(OC)C1OC
• InChI: InChI=1S/C40H58O15/c1-23-29(42-3)33(43-4)31(27(50-23)21-48-19-24-15-11-9-12-16-24)55-39-36(46-7)34(44-5)30(26(51-39)20-41-2)54-40-37(47-8)35(45-6)32-28(52-40)22-49-38(53-32)25-17-13-10-14-18-25/h9-18,23,26-40H,19-22H2,1-8H3/t23-,26+,27?,28-,29?,30+,31-,32+,33+,34?,35?,36?,37?,38?,39+,40+/m0/s1
• InChIKey: ZOGSEJXZZJYKOS-LWIQBAJJSA-N
• XLogP: 3.06
• TPSA: 138.45 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.89
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of (4aS,6R,8aR)-6-[(2R,3R,6R)-6-[(3S,4R,6S)-4,5-dimethoxy-6-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 59979185) is (4aS,6R,8aR)-6-[(2R,3R,6R)-6-[(3S,4R,6S)-4,5-dimethoxy-6-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

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

The canonical SMILES for (4aS,6R,8aR)-6-[(2R,3R,6R)-6-[(3S,4R,6S)-4,5-dimethoxy-6-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is COC[C@H]1O[C@H](O[C@H]2C(COCc3ccccc3)O[C@@H](C)C(OC)[C@H]2OC)C(OC)C(OC)[C@@H]1O[C@H]1O[C@H]2COC(c3ccccc3)O[C@H]2C(OC)C1OC.

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

The InChIKey is ZOGSEJXZZJYKOS-LWIQBAJJSA-N. The full InChI is InChI=1S/C40H58O15/c1-23-29(42-3)33(43-4)31(27(50-23)21-48-19-24-15-11-9-12-16-24)55-39-36(46-7)34(44-5)30(26(51-39)20-41-2)54-40-37(47-8)35(45-6)32-28(52-40)22-49-38(53-32)25-17-13-10-14-18-25/h9-18,23,26-40H,19-22H2,1-8H3/t23-,26+,27?,28-,29?,30+,31-,32+,33+,34?,35?,36?,37?,38?,39+,40+/m0/s1.

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

(4aS,6R,8aR)-6-[(2R,3R,6R)-6-[(3S,4R,6S)-4,5-dimethoxy-6-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 778.89 g/mol, XLogP of 3.06, 17 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,6R,8aR)-6-[(2R,3R,6R)-6-[(3S,4R,6S)-4,5-dimethoxy-6-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 59979185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).