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

C24H28O6S — CID 72773025

IUPAC(6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl) acetate
SMILESCCSC1OC2COC(c3ccccc3)OC2C(OCc2ccccc2)C1OC(C)=O
InChIInChI=1S/C24H28O6S/c1-3-31-24-22(28-16(2)25)21(26-14-17-10-6-4-7-11-17)20-19(29-24)15-27-23(30-20)18-12-8-5-9-13-18/h4-13,19-24H,3,14-15H2,1-2H3
InChIKeyWREZGOLGUDWSGX-UHFFFAOYSA-N
MW444.55 g/mol
LogP4.10
Rot. Bonds7

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

(6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl) acetate (PubChem CID 72773025) has the molecular formula C24H28O6S and a molecular weight of 444.55 g/mol. Its IUPAC name is (6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl) acetate.

Molecular Properties

Compound Name(6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl) acetate
PubChem CID72773025
Molecular FormulaC24H28O6S
Molecular Weight444.55 g/mol
Exact Mass444.16
IUPAC Name(6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl) acetate
SMILESCCSC1OC2COC(c3ccccc3)OC2C(OCc2ccccc2)C1OC(C)=O
InChIInChI=1S/C24H28O6S/c1-3-31-24-22(28-16(2)25)21(26-14-17-10-6-4-7-11-17)20-19(29-24)15-27-23(30-20)18-12-8-5-9-13-18/h4-13,19-24H,3,14-15H2,1-2H3
InChIKeyWREZGOLGUDWSGX-UHFFFAOYSA-N
XLogP4.10
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl) acetate?
The IUPAC name of (6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl) acetate (CID 72773025) is (6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl) acetate.
What is the SMILES notation for (6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl) acetate?
The canonical SMILES for (6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl) acetate is CCSC1OC2COC(c3ccccc3)OC2C(OCc2ccccc2)C1OC(C)=O.
What is the InChIKey of (6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl) acetate?
The InChIKey is WREZGOLGUDWSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O6S/c1-3-31-24-22(28-16(2)25)21(26-14-17-10-6-4-7-11-17)20-19(29-24)15-27-23(30-20)18-12-8-5-9-13-18/h4-13,19-24H,3,14-15H2,1-2H3.
What are the key properties of (6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl) acetate?
(6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl) acetate has a molecular weight of 444.55 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl) acetate is sourced from PubChem (CID 72773025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).