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

C58H64O11S — CID 10653498

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

(4aR,6S,7R,8S,8aR)-8-[[3-[[(2R,3R,4S,5R,6S)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxymethyl]phenyl]methoxy]-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 10653498) has the molecular formula C58H64O11S and a molecular weight of 969.21 g/mol. Its IUPAC name is (4aR,6S,7R,8S,8aR)-8-[[3-[[(2R,3R,4S,5R,6S)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxymethyl]phenyl]methoxy]-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

• Compound Name: (4aR,6S,7R,8S,8aR)-8-[[3-[[(2R,3R,4S,5R,6S)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxymethyl]phenyl]methoxy]-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• PubChem CID: 10653498
• Molecular Formula: C58H64O11S
• Molecular Weight: 969.21 g/mol
• Exact Mass: 968.42
• IUPAC Name: (4aR,6S,7R,8S,8aR)-8-[[3-[[(2R,3R,4S,5R,6S)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxymethyl]phenyl]methoxy]-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• SMILES: CCS[C@@H]1O[C@H](COCc2cccc(CO[C@@H]3[C@@H](OCc4ccccc4)[C@@H](OC)O[C@@H]4COC(c5ccccc5)O[C@@H]34)c2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C58H64O11S/c1-3-70-58-55(65-37-44-26-15-7-16-27-44)52(62-35-42-22-11-5-12-23-42)50(61-34-41-20-9-4-10-21-41)48(68-58)39-60-33-45-28-19-29-46(32-45)38-63-53-51-49(40-66-56(69-51)47-30-17-8-18-31-47)67-57(59-2)54(53)64-36-43-24-13-6-14-25-43/h4-32,48-58H,3,33-40H2,1-2H3/t48-,49-,50-,51-,52+,53+,54-,55-,56?,57+,58+/m1/s1
• InChIKey: ULELKJRDINOMQR-FAZJMIRUSA-N
• XLogP: 10.39
• TPSA: 101.53 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.21
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (4aR,6S,7R,8S,8aR)-8-[[3-[[(2R,3R,4S,5R,6S)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxymethyl]phenyl]methoxy]-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 10653498) is (4aR,6S,7R,8S,8aR)-8-[[3-[[(2R,3R,4S,5R,6S)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxymethyl]phenyl]methoxy]-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

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

The canonical SMILES for (4aR,6S,7R,8S,8aR)-8-[[3-[[(2R,3R,4S,5R,6S)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxymethyl]phenyl]methoxy]-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is CCS[C@@H]1O[C@H](COCc2cccc(CO[C@@H]3[C@@H](OCc4ccccc4)[C@@H](OC)O[C@@H]4COC(c5ccccc5)O[C@@H]34)c2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

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

The InChIKey is ULELKJRDINOMQR-FAZJMIRUSA-N. The full InChI is InChI=1S/C58H64O11S/c1-3-70-58-55(65-37-44-26-15-7-16-27-44)52(62-35-42-22-11-5-12-23-42)50(61-34-41-20-9-4-10-21-41)48(68-58)39-60-33-45-28-19-29-46(32-45)38-63-53-51-49(40-66-56(69-51)47-30-17-8-18-31-47)67-57(59-2)54(53)64-36-43-24-13-6-14-25-43/h4-32,48-58H,3,33-40H2,1-2H3/t48-,49-,50-,51-,52+,53+,54-,55-,56?,57+,58+/m1/s1.

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

(4aR,6S,7R,8S,8aR)-8-[[3-[[(2R,3R,4S,5R,6S)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxymethyl]phenyl]methoxy]-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 969.21 g/mol, XLogP of 10.39, 23 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6S,7R,8S,8aR)-8-[[3-[[(2R,3R,4S,5R,6S)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxymethyl]phenyl]methoxy]-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 10653498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).