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

C48H52O11 — CID 101154754

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

(2S,3S,4R,5R,6R)-2-[[(4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol (PubChem CID 101154754) has the molecular formula C48H52O11 and a molecular weight of 804.93 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-2-[[(4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol.

Molecular Properties

• Compound Name: (2S,3S,4R,5R,6R)-2-[[(4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
• PubChem CID: 101154754
• Molecular Formula: C48H52O11
• Molecular Weight: 804.93 g/mol
• Exact Mass: 804.35
• IUPAC Name: (2S,3S,4R,5R,6R)-2-[[(4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
• SMILES: CO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2O)[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C48H52O11/c1-50-48-45(54-30-36-23-13-5-14-24-36)44(42-39(57-48)32-55-46(58-42)37-25-15-6-16-26-37)59-47-40(49)43(53-29-35-21-11-4-12-22-35)41(52-28-34-19-9-3-10-20-34)38(56-47)31-51-27-33-17-7-2-8-18-33/h2-26,38-49H,27-32H2,1H3/t38-,39-,40+,41-,42-,43-,44+,45+,46?,47+,48+/m1/s1
• InChIKey: URLLQRLLCRNGHC-UPAUQLSMSA-N
• XLogP: 6.92
• TPSA: 112.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.93
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (2S,3S,4R,5R,6R)-2-[[(4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol (CID 101154754) is (2S,3S,4R,5R,6R)-2-[[(4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol.

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

The canonical SMILES for (2S,3S,4R,5R,6R)-2-[[(4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol is CO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2O)[C@@H]1OCc1ccccc1.

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

The InChIKey is URLLQRLLCRNGHC-UPAUQLSMSA-N. The full InChI is InChI=1S/C48H52O11/c1-50-48-45(54-30-36-23-13-5-14-24-36)44(42-39(57-48)32-55-46(58-42)37-25-15-6-16-26-37)59-47-40(49)43(53-29-35-21-11-4-12-22-35)41(52-28-34-19-9-3-10-20-34)38(56-47)31-51-27-33-17-7-2-8-18-33/h2-26,38-49H,27-32H2,1H3/t38-,39-,40+,41-,42-,43-,44+,45+,46?,47+,48+/m1/s1.

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

(2S,3S,4R,5R,6R)-2-[[(4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol has a molecular weight of 804.93 g/mol, XLogP of 6.92, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R,6R)-2-[[(4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol is sourced from PubChem (CID 101154754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).