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

C56H60O10S — CID 101414844

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

(4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-8-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 101414844) has the molecular formula C56H60O10S and a molecular weight of 925.15 g/mol. Its IUPAC name is (4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-8-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

• Compound Name: (4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-8-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• PubChem CID: 101414844
• Molecular Formula: C56H60O10S
• Molecular Weight: 925.15 g/mol
• Exact Mass: 924.39
• IUPAC Name: (4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-8-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• SMILES: CCS[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OC2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C56H60O10S/c1-2-67-56-53(61-37-44-29-17-7-18-30-44)51(49-47(64-56)39-62-54(65-49)45-31-19-8-20-32-45)66-55-52(60-36-43-27-15-6-16-28-43)50(59-35-42-25-13-5-14-26-42)48(58-34-41-23-11-4-12-24-41)46(63-55)38-57-33-40-21-9-3-10-22-40/h3-32,46-56H,2,33-39H2,1H3/t46-,47-,48-,49-,50+,51+,52-,53-,54?,55?,56+/m1/s1
• InChIKey: IQJNDZDLBTZPSD-AATIMCTASA-N
• XLogP: 10.25
• TPSA: 92.30 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.15
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-8-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 101414844) is (4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-8-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

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

The canonical SMILES for (4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-8-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is CCS[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OC2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H]1OCc1ccccc1.

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

The InChIKey is IQJNDZDLBTZPSD-AATIMCTASA-N. The full InChI is InChI=1S/C56H60O10S/c1-2-67-56-53(61-37-44-29-17-7-18-30-44)51(49-47(64-56)39-62-54(65-49)45-31-19-8-20-32-45)66-55-52(60-36-43-27-15-6-16-28-43)50(59-35-42-25-13-5-14-26-42)48(58-34-41-23-11-4-12-24-41)46(63-55)38-57-33-40-21-9-3-10-22-40/h3-32,46-56H,2,33-39H2,1H3/t46-,47-,48-,49-,50+,51+,52-,53-,54?,55?,56+/m1/s1.

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

(4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-8-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 925.15 g/mol, XLogP of 10.25, 21 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-8-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 101414844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).