(6-ethylsulfanyl-7-oxo-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl) 2,2-dimethylpropanoate

C20H26O6S — CID 134865082

IUPAC(6-ethylsulfanyl-7-oxo-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl) 2,2-dimethylpropanoate
SMILESCCSC1OC2COC(c3ccccc3)OC2C(OC(=O)C(C)(C)C)C1=O
InChIInChI=1S/C20H26O6S/c1-5-27-18-14(21)16(26-19(22)20(2,3)4)15-13(24-18)11-23-17(25-15)12-9-7-6-8-10-12/h6-10,13,15-18H,5,11H2,1-4H3
InChIKeySMDVTAYPSXFSQY-UHFFFAOYSA-N
MW394.49 g/mol
LogP3.11
Rot. Bonds4

About (6-ethylsulfanyl-7-oxo-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl) 2,2-dimethylpropanoate

(6-ethylsulfanyl-7-oxo-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl) 2,2-dimethylpropanoate (PubChem CID 134865082) has the molecular formula C20H26O6S and a molecular weight of 394.49 g/mol. Its IUPAC name is (6-ethylsulfanyl-7-oxo-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(6-ethylsulfanyl-7-oxo-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl) 2,2-dimethylpropanoate
PubChem CID134865082
Molecular FormulaC20H26O6S
Molecular Weight394.49 g/mol
Exact Mass394.15
IUPAC Name(6-ethylsulfanyl-7-oxo-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl) 2,2-dimethylpropanoate
SMILESCCSC1OC2COC(c3ccccc3)OC2C(OC(=O)C(C)(C)C)C1=O
InChIInChI=1S/C20H26O6S/c1-5-27-18-14(21)16(26-19(22)20(2,3)4)15-13(24-18)11-23-17(25-15)12-9-7-6-8-10-12/h6-10,13,15-18H,5,11H2,1-4H3
InChIKeySMDVTAYPSXFSQY-UHFFFAOYSA-N
XLogP3.11
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (6-ethylsulfanyl-7-oxo-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl) 2,2-dimethylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

Mls003107267
CID 320172
(6-Ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl) acetate
CID 72773025
(4aR,8S,8aR)-8-fluoro-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-one
CID 145173448
[(4aR,6R,7S,8aR)-6-methoxy-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 2729836
(2R,4aR,6S,8aR)-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one
CID 11010832
Ethyl 2,3-di-O-acetyl-4,6-O-benzylidene-1-thio-beta-D-galactopyranoside
CID 11257975
[(2S,4R,5S,6S)-2-ethylsulfanyl-6-methyl-3-oxo-5-prop-2-enoxyoxan-4-yl] benzoate
CID 11416817
(4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-one
CID 12898974
[(2R,4aR,6R,8R,8aS)-6-ethylsulfanyl-7-methylidene-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2-dimethylpropanoate
CID 21597094
(6-Ethylsulfanyl-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) 2,2-dimethylpropanoate
CID 73806327
(2R,4aR,6S,8aR)-6-methoxy-7,7-dimethyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-one
CID 101414677
[(6S,8aS)-7-acetyloxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 134831489

Frequently Asked Questions

What is the IUPAC name of (6-ethylsulfanyl-7-oxo-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl) 2,2-dimethylpropanoate?
The IUPAC name of (6-ethylsulfanyl-7-oxo-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl) 2,2-dimethylpropanoate (CID 134865082) is (6-ethylsulfanyl-7-oxo-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (6-ethylsulfanyl-7-oxo-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (6-ethylsulfanyl-7-oxo-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl) 2,2-dimethylpropanoate is CCSC1OC2COC(c3ccccc3)OC2C(OC(=O)C(C)(C)C)C1=O.
What is the InChIKey of (6-ethylsulfanyl-7-oxo-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl) 2,2-dimethylpropanoate?
The InChIKey is SMDVTAYPSXFSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O6S/c1-5-27-18-14(21)16(26-19(22)20(2,3)4)15-13(24-18)11-23-17(25-15)12-9-7-6-8-10-12/h6-10,13,15-18H,5,11H2,1-4H3.
What are the key properties of (6-ethylsulfanyl-7-oxo-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl) 2,2-dimethylpropanoate?
(6-ethylsulfanyl-7-oxo-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl) 2,2-dimethylpropanoate has a molecular weight of 394.49 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethylsulfanyl-7-oxo-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 134865082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).