(6S,8S,8aR)-6-ethylsulfanyl-8-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol

C12H22O5S — CID 71158680

IUPAC(6S,8S,8aR)-6-ethylsulfanyl-8-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
SMILESCCS[C@@H]1OC2COC(C)(C)O[C@H]2[C@@H](OC)C1O
InChIInChI=1S/C12H22O5S/c1-5-18-11-8(13)10(14-4)9-7(16-11)6-15-12(2,3)17-9/h7-11,13H,5-6H2,1-4H3/t7?,8?,9-,10+,11+/m1/s1
InChIKeyZFVDOADCTKTKAT-QIBXXNMASA-N
MW278.37 g/mol
LogP0.99
Rot. Bonds3

About (6S,8S,8aR)-6-ethylsulfanyl-8-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol

(6S,8S,8aR)-6-ethylsulfanyl-8-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (PubChem CID 71158680) has the molecular formula C12H22O5S and a molecular weight of 278.37 g/mol. Its IUPAC name is (6S,8S,8aR)-6-ethylsulfanyl-8-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol.

Molecular Properties

Compound Name(6S,8S,8aR)-6-ethylsulfanyl-8-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
PubChem CID71158680
Molecular FormulaC12H22O5S
Molecular Weight278.37 g/mol
Exact Mass278.12
IUPAC Name(6S,8S,8aR)-6-ethylsulfanyl-8-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
SMILESCCS[C@@H]1OC2COC(C)(C)O[C@H]2[C@@H](OC)C1O
InChIInChI=1S/C12H22O5S/c1-5-18-11-8(13)10(14-4)9-7(16-11)6-15-12(2,3)17-9/h7-11,13H,5-6H2,1-4H3/t7?,8?,9-,10+,11+/m1/s1
InChIKeyZFVDOADCTKTKAT-QIBXXNMASA-N
XLogP0.99
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6S,8S,8aR)-6-ethylsulfanyl-8-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol with MolForge

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Related Compounds

(4aR,6S,7R,8S,8aS)-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 12897372
(4aR,6S,7S,8R,8aS)-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 71750396
(1R,6R,8R)-8-methoxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-ol
CID 71171615
(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 12874883
(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 12874878
ethyl (3S,4S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 70353326
(3aS,4R,6R,7R,7aR)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 67062942
(4aR,6R,7R,8R,8aS)-2,2-dimethyl-6-propoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 174939901
[(4aS,7R,8S,8aR)-8-methoxy-2,2-dimethyl-6-sulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 87390652
(6R,8S,8aR)-6-[(3S,4R,6S)-2-(hydroxymethyl)-6-methoxy-4-methyl-5-(methylamino)oxan-3-yl]oxy-8-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 159990376
(1R,2S,6R,7R,9R)-7-methoxy-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 14077905
(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 170264987

Frequently Asked Questions

What is the IUPAC name of (6S,8S,8aR)-6-ethylsulfanyl-8-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The IUPAC name of (6S,8S,8aR)-6-ethylsulfanyl-8-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (CID 71158680) is (6S,8S,8aR)-6-ethylsulfanyl-8-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol.
What is the SMILES notation for (6S,8S,8aR)-6-ethylsulfanyl-8-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The canonical SMILES for (6S,8S,8aR)-6-ethylsulfanyl-8-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol is CCS[C@@H]1OC2COC(C)(C)O[C@H]2[C@@H](OC)C1O.
What is the InChIKey of (6S,8S,8aR)-6-ethylsulfanyl-8-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The InChIKey is ZFVDOADCTKTKAT-QIBXXNMASA-N. The full InChI is InChI=1S/C12H22O5S/c1-5-18-11-8(13)10(14-4)9-7(16-11)6-15-12(2,3)17-9/h7-11,13H,5-6H2,1-4H3/t7?,8?,9-,10+,11+/m1/s1.
What are the key properties of (6S,8S,8aR)-6-ethylsulfanyl-8-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
(6S,8S,8aR)-6-ethylsulfanyl-8-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol has a molecular weight of 278.37 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8S,8aR)-6-ethylsulfanyl-8-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol is sourced from PubChem (CID 71158680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).