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

C27H32O7S — CID 11613026

IUPAC[(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate
SMILESCCS[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1OC(=O)CCC(C)=O
InChIInChI=1S/C27H32O7S/c1-3-35-27-25(33-22(29)15-14-18(2)28)24(30-16-19-10-6-4-7-11-19)23-21(32-27)17-31-26(34-23)20-12-8-5-9-13-20/h4-13,21,23-27H,3,14-17H2,1-2H3/t21-,23-,24+,25-,26-,27+/m1/s1
InChIKeyLJMXBKHXVWPFOT-LXXWZFMZSA-N
MW500.61 g/mol
LogP4.45
Rot. Bonds10

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

[(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate (PubChem CID 11613026) has the molecular formula C27H32O7S and a molecular weight of 500.61 g/mol. Its IUPAC name is [(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate
PubChem CID11613026
Molecular FormulaC27H32O7S
Molecular Weight500.61 g/mol
Exact Mass500.19
IUPAC Name[(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate
SMILESCCS[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1OC(=O)CCC(C)=O
InChIInChI=1S/C27H32O7S/c1-3-35-27-25(33-22(29)15-14-18(2)28)24(30-16-19-10-6-4-7-11-19)23-21(32-27)17-31-26(34-23)20-12-8-5-9-13-20/h4-13,21,23-27H,3,14-17H2,1-2H3/t21-,23-,24+,25-,26-,27+/m1/s1
InChIKeyLJMXBKHXVWPFOT-LXXWZFMZSA-N
XLogP4.45
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.61
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate?
The IUPAC name of [(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate (CID 11613026) is [(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate.
What is the SMILES notation for [(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate?
The canonical SMILES for [(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate is CCS[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1OC(=O)CCC(C)=O.
What is the InChIKey of [(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate?
The InChIKey is LJMXBKHXVWPFOT-LXXWZFMZSA-N. The full InChI is InChI=1S/C27H32O7S/c1-3-35-27-25(33-22(29)15-14-18(2)28)24(30-16-19-10-6-4-7-11-19)23-21(32-27)17-31-26(34-23)20-12-8-5-9-13-20/h4-13,21,23-27H,3,14-17H2,1-2H3/t21-,23-,24+,25-,26-,27+/m1/s1.
What are the key properties of [(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate?
[(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate has a molecular weight of 500.61 g/mol, XLogP of 4.45, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate is sourced from PubChem (CID 11613026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).