(8S,8aS)-6-ethylsulfanyl-8-methoxy-2,2,7-trimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C13H24O4S — CID 159990372

IUPAC(8S,8aS)-6-ethylsulfanyl-8-methoxy-2,2,7-trimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCCSC1OC2COC(C)(C)O[C@H]2[C@@H](OC)C1C
InChIInChI=1S/C13H24O4S/c1-6-18-12-8(2)10(14-5)11-9(16-12)7-15-13(3,4)17-11/h8-12H,6-7H2,1-5H3/t8?,9?,10-,11+,12?/m0/s1
InChIKeyAZOOLEFTUGRLGX-RCYCPDCESA-N
MW276.40 g/mol
LogP2.27
Rot. Bonds3

About (8S,8aS)-6-ethylsulfanyl-8-methoxy-2,2,7-trimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(8S,8aS)-6-ethylsulfanyl-8-methoxy-2,2,7-trimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 159990372) has the molecular formula C13H24O4S and a molecular weight of 276.40 g/mol. Its IUPAC name is (8S,8aS)-6-ethylsulfanyl-8-methoxy-2,2,7-trimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(8S,8aS)-6-ethylsulfanyl-8-methoxy-2,2,7-trimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID159990372
Molecular FormulaC13H24O4S
Molecular Weight276.40 g/mol
Exact Mass276.14
IUPAC Name(8S,8aS)-6-ethylsulfanyl-8-methoxy-2,2,7-trimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCCSC1OC2COC(C)(C)O[C@H]2[C@@H](OC)C1C
InChIInChI=1S/C13H24O4S/c1-6-18-12-8(2)10(14-5)11-9(16-12)7-15-13(3,4)17-11/h8-12H,6-7H2,1-5H3/t8?,9?,10-,11+,12?/m0/s1
InChIKeyAZOOLEFTUGRLGX-RCYCPDCESA-N
XLogP2.27
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (8S,8aS)-6-ethylsulfanyl-8-methoxy-2,2,7-trimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,8aS)-6-ethylsulfanyl-8-methoxy-2,2,7-trimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (8S,8aS)-6-ethylsulfanyl-8-methoxy-2,2,7-trimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 159990372) is (8S,8aS)-6-ethylsulfanyl-8-methoxy-2,2,7-trimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for (8S,8aS)-6-ethylsulfanyl-8-methoxy-2,2,7-trimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (8S,8aS)-6-ethylsulfanyl-8-methoxy-2,2,7-trimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is CCSC1OC2COC(C)(C)O[C@H]2[C@@H](OC)C1C.
What is the InChIKey of (8S,8aS)-6-ethylsulfanyl-8-methoxy-2,2,7-trimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is AZOOLEFTUGRLGX-RCYCPDCESA-N. The full InChI is InChI=1S/C13H24O4S/c1-6-18-12-8(2)10(14-5)11-9(16-12)7-15-13(3,4)17-11/h8-12H,6-7H2,1-5H3/t8?,9?,10-,11+,12?/m0/s1.
What are the key properties of (8S,8aS)-6-ethylsulfanyl-8-methoxy-2,2,7-trimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
(8S,8aS)-6-ethylsulfanyl-8-methoxy-2,2,7-trimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 276.40 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aS)-6-ethylsulfanyl-8-methoxy-2,2,7-trimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 159990372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).