[(2S,3S,6R)-3-[[(4aS,6S,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate;(2S,3S,6S)-2-(hydroxymethyl)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-3-ol

C85H116O22 — CID 123875536

About [(2S,3S,6R)-3-[[(4aS,6S,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate;(2S,3S,6S)-2-(hydroxymethyl)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-3-ol

[(2S,3S,6R)-3-[[(4aS,6S,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate;(2S,3S,6S)-2-(hydroxymethyl)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-3-ol (PubChem CID 123875536) has the molecular formula C85H116O22 and a molecular weight of 1489.84 g/mol. Its IUPAC name is [(2S,3S,6R)-3-[[(4aS,6S,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate;(2S,3S,6S)-2-(hydroxymethyl)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-3-ol.

Molecular Properties

• Compound Name: [(2S,3S,6R)-3-[[(4aS,6S,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate;(2S,3S,6S)-2-(hydroxymethyl)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-3-ol
• PubChem CID: 123875536
• Molecular Formula: C85H116O22
• Molecular Weight: 1489.84 g/mol
• Exact Mass: 1488.80
• IUPAC Name: [(2S,3S,6R)-3-[[(4aS,6S,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate;(2S,3S,6S)-2-(hydroxymethyl)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-3-ol
• SMILES: CC1C(C)[C@@H]2OC(c3ccccc3)OC[C@@H]2O[C@@H]1O[C@H]1C(C)C(OC(=O)c2ccccc2)[C@H](O[C@@H]2C(COCc3ccccc3)O[C@@H](C)C(C)[C@H]2C)O[C@H]1COC(=O)c1ccccc1.COC[C@@H]1O[C@@H](O[C@@H]2C(COCc3ccccc3)O[C@@H](C)C(C)[C@H]2C)C(OC)C(C)[C@@H]1O[C@H]1O[C@@H](CO)[C@@H](O)C(C)C1C
• InChI: InChI=1S/C52H62O12.C33H54O10/c1-31-32(2)44(41(58-36(31)6)28-55-27-37-19-11-7-12-20-37)64-52-47(61-49(54)39-23-15-9-16-24-39)35(5)46(42(60-52)29-56-48(53)38-21-13-8-14-22-38)62-50-34(4)33(3)45-43(59-50)30-57-51(63-45)40-25-17-10-18-26-40;1-18-20(3)29(27(39-23(18)6)17-38-15-24-12-10-9-11-13-24)43-33-31(37-8)22(5)30(26(41-33)16-36-7)42-32-21(4)19(2)28(35)25(14-34)40-32/h7-26,31-36,41-47,50-52H,27-30H2,1-6H3;9-13,18-23,25-35H,14-17H2,1-8H3/t31?,32-,33?,34?,35?,36+,41?,42+,43+,44+,45+,46+,47?,50-,51?,52+;18?,19?,20-,21?,22?,23+,25+,26+,27?,28+,29+,30+,31?,32-,33+/m11/s1
• InChIKey: LGMSSQFYFGZAHH-XKALWOMLSA-N
• XLogP: 11.99
• TPSA: 240.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1489.84
LogP ≤ 5	11.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6R)-3-[[(4aS,6S,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate;(2S,3S,6S)-2-(hydroxymethyl)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-3-ol?

The IUPAC name of [(2S,3S,6R)-3-[[(4aS,6S,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate;(2S,3S,6S)-2-(hydroxymethyl)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-3-ol (CID 123875536) is [(2S,3S,6R)-3-[[(4aS,6S,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate;(2S,3S,6S)-2-(hydroxymethyl)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-3-ol.

What is the SMILES notation for [(2S,3S,6R)-3-[[(4aS,6S,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate;(2S,3S,6S)-2-(hydroxymethyl)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-3-ol?

The canonical SMILES for [(2S,3S,6R)-3-[[(4aS,6S,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate;(2S,3S,6S)-2-(hydroxymethyl)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-3-ol is CC1C(C)[C@@H]2OC(c3ccccc3)OC[C@@H]2O[C@@H]1O[C@H]1C(C)C(OC(=O)c2ccccc2)[C@H](O[C@@H]2C(COCc3ccccc3)O[C@@H](C)C(C)[C@H]2C)O[C@H]1COC(=O)c1ccccc1.COC[C@@H]1O[C@@H](O[C@@H]2C(COCc3ccccc3)O[C@@H](C)C(C)[C@H]2C)C(OC)C(C)[C@@H]1O[C@H]1O[C@@H](CO)[C@@H](O)C(C)C1C.

What is the InChIKey of [(2S,3S,6R)-3-[[(4aS,6S,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate;(2S,3S,6S)-2-(hydroxymethyl)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-3-ol?

The InChIKey is LGMSSQFYFGZAHH-XKALWOMLSA-N. The full InChI is InChI=1S/C52H62O12.C33H54O10/c1-31-32(2)44(41(58-36(31)6)28-55-27-37-19-11-7-12-20-37)64-52-47(61-49(54)39-23-15-9-16-24-39)35(5)46(42(60-52)29-56-48(53)38-21-13-8-14-22-38)62-50-34(4)33(3)45-43(59-50)30-57-51(63-45)40-25-17-10-18-26-40;1-18-20(3)29(27(39-23(18)6)17-38-15-24-12-10-9-11-13-24)43-33-31(37-8)22(5)30(26(41-33)16-36-7)42-32-21(4)19(2)28(35)25(14-34)40-32/h7-26,31-36,41-47,50-52H,27-30H2,1-6H3;9-13,18-23,25-35H,14-17H2,1-8H3/t31?,32-,33?,34?,35?,36+,41?,42+,43+,44+,45+,46+,47?,50-,51?,52+;18?,19?,20-,21?,22?,23+,25+,26+,27?,28+,29+,30+,31?,32-,33+/m11/s1.

What are the key properties of [(2S,3S,6R)-3-[[(4aS,6S,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate;(2S,3S,6S)-2-(hydroxymethyl)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-3-ol?

[(2S,3S,6R)-3-[[(4aS,6S,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate;(2S,3S,6S)-2-(hydroxymethyl)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-3-ol has a molecular weight of 1489.84 g/mol, XLogP of 11.99, 26 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,6R)-3-[[(4aS,6S,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate;(2S,3S,6S)-2-(hydroxymethyl)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-3-ol is sourced from PubChem (CID 123875536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).