[(4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate

C28H34O8S — CID 101174022

About [(4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate

[(4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate (PubChem CID 101174022) has the molecular formula C28H34O8S and a molecular weight of 530.64 g/mol. Its IUPAC name is [(4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate.

Molecular Properties

• Compound Name: [(4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate
• PubChem CID: 101174022
• Molecular Formula: C28H34O8S
• Molecular Weight: 530.64 g/mol
• Exact Mass: 530.20
• IUPAC Name: [(4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate
• SMILES: CCS[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](OCc2ccc(OC)cc2)[C@H]1OC(=O)CCC(C)=O
• InChI: InChI=1S/C28H34O8S/c1-4-37-28-26(35-23(30)15-10-18(2)29)25(32-16-19-11-13-21(31-3)14-12-19)24-22(34-28)17-33-27(36-24)20-8-6-5-7-9-20/h5-9,11-14,22,24-28H,4,10,15-17H2,1-3H3/t22-,24+,25+,26-,27?,28+/m1/s1
• InChIKey: AGRKDTYMTZTIHL-OHFOHWEQSA-N
• XLogP: 4.45
• TPSA: 89.52 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate?

The IUPAC name of [(4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate (CID 101174022) is [(4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate.

What is the SMILES notation for [(4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate?

The canonical SMILES for [(4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate is CCS[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](OCc2ccc(OC)cc2)[C@H]1OC(=O)CCC(C)=O.

What is the InChIKey of [(4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate?

The InChIKey is AGRKDTYMTZTIHL-OHFOHWEQSA-N. The full InChI is InChI=1S/C28H34O8S/c1-4-37-28-26(35-23(30)15-10-18(2)29)25(32-16-19-11-13-21(31-3)14-12-19)24-22(34-28)17-33-27(36-24)20-8-6-5-7-9-20/h5-9,11-14,22,24-28H,4,10,15-17H2,1-3H3/t22-,24+,25+,26-,27?,28+/m1/s1.

What are the key properties of [(4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate?

[(4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate has a molecular weight of 530.64 g/mol, XLogP of 4.45, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate is sourced from PubChem (CID 101174022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).