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

C55H58O10S — CID 10772085

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

(2S,4aR,6S,7R,8S,8aS)-6-[(2R,3R,4S,5R,6S)-6-methylsulfanyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 10772085) has the molecular formula C55H58O10S and a molecular weight of 911.13 g/mol. Its IUPAC name is (2S,4aR,6S,7R,8S,8aS)-6-[(2R,3R,4S,5R,6S)-6-methylsulfanyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

• Compound Name: (2S,4aR,6S,7R,8S,8aS)-6-[(2R,3R,4S,5R,6S)-6-methylsulfanyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• PubChem CID: 10772085
• Molecular Formula: C55H58O10S
• Molecular Weight: 911.13 g/mol
• Exact Mass: 910.38
• IUPAC Name: (2S,4aR,6S,7R,8S,8aS)-6-[(2R,3R,4S,5R,6S)-6-methylsulfanyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• SMILES: CS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C55H58O10S/c1-66-55-52(60-36-43-28-16-6-17-29-43)50(58-34-41-24-12-4-13-25-41)47(45(63-55)37-56-32-39-20-8-2-9-21-39)65-54-51(59-35-42-26-14-5-15-27-42)49(57-33-40-22-10-3-11-23-40)48-46(62-54)38-61-53(64-48)44-30-18-7-19-31-44/h2-31,45-55H,32-38H2,1H3/t45-,46-,47-,48+,49+,50+,51-,52-,53+,54+,55+/m1/s1
• InChIKey: ZJRHEJRSFHNFNS-MUZJLOPPSA-N
• XLogP: 9.86
• TPSA: 92.30 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.13
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (2S,4aR,6S,7R,8S,8aS)-6-[(2R,3R,4S,5R,6S)-6-methylsulfanyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 10772085) is (2S,4aR,6S,7R,8S,8aS)-6-[(2R,3R,4S,5R,6S)-6-methylsulfanyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

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

The canonical SMILES for (2S,4aR,6S,7R,8S,8aS)-6-[(2R,3R,4S,5R,6S)-6-methylsulfanyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is CS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

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

The InChIKey is ZJRHEJRSFHNFNS-MUZJLOPPSA-N. The full InChI is InChI=1S/C55H58O10S/c1-66-55-52(60-36-43-28-16-6-17-29-43)50(58-34-41-24-12-4-13-25-41)47(45(63-55)37-56-32-39-20-8-2-9-21-39)65-54-51(59-35-42-26-14-5-15-27-42)49(57-33-40-22-10-3-11-23-40)48-46(62-54)38-61-53(64-48)44-30-18-7-19-31-44/h2-31,45-55H,32-38H2,1H3/t45-,46-,47-,48+,49+,50+,51-,52-,53+,54+,55+/m1/s1.

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

(2S,4aR,6S,7R,8S,8aS)-6-[(2R,3R,4S,5R,6S)-6-methylsulfanyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 911.13 g/mol, XLogP of 9.86, 20 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aR,6S,7R,8S,8aS)-6-[(2R,3R,4S,5R,6S)-6-methylsulfanyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 10772085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).