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

C16H22O4S — CID 58919175

IUPAC(6S,8R,8aR)-6-ethylsulfanyl-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESCCS[C@@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](O)C1C
InChIInChI=1S/C16H22O4S/c1-3-21-16-10(2)13(17)14-12(19-16)9-18-15(20-14)11-7-5-4-6-8-11/h4-8,10,12-17H,3,9H2,1-2H3/t10?,12?,13-,14+,15?,16+/m1/s1
InChIKeyCOHCDDOLUNTVDH-JGDSVWEKSA-N
MW310.42 g/mol
LogP2.58
Rot. Bonds3

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

(6S,8R,8aR)-6-ethylsulfanyl-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (PubChem CID 58919175) has the molecular formula C16H22O4S and a molecular weight of 310.42 g/mol. Its IUPAC name is (6S,8R,8aR)-6-ethylsulfanyl-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.

Molecular Properties

Compound Name(6S,8R,8aR)-6-ethylsulfanyl-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
PubChem CID58919175
Molecular FormulaC16H22O4S
Molecular Weight310.42 g/mol
Exact Mass310.12
IUPAC Name(6S,8R,8aR)-6-ethylsulfanyl-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESCCS[C@@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](O)C1C
InChIInChI=1S/C16H22O4S/c1-3-21-16-10(2)13(17)14-12(19-16)9-18-15(20-14)11-7-5-4-6-8-11/h4-8,10,12-17H,3,9H2,1-2H3/t10?,12?,13-,14+,15?,16+/m1/s1
InChIKeyCOHCDDOLUNTVDH-JGDSVWEKSA-N
XLogP2.58
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

(2R,4aR,6S,7R,8S,8aS)-7-amino-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 165343362
6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 72975874
[(4aR,6S,7R,8R,8aR)-6-ethylsulfanyl-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] formate
CID 100924061
(4aR,6R,7S,8R,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 101141629
2-[(6S,8R,8aR)-6-ethylsulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione
CID 162493083
[(3S,4S,6S)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]methyl acetate;(6S,8R,8aS)-6-ethylsulfanyl-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 91244640
[(2S,4aR,6S,7R,8R,8aS)-6-ethylsulfanyl-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 11302672
(2R,4aR,6S,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 11539167
[(2S,4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate
CID 124678715
(7-acetyloxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) acetate
CID 20832545
(6S,8R,8aS)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 70671187
(6R,8R,8aR)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 130187925

Frequently Asked Questions

What is the IUPAC name of (6S,8R,8aR)-6-ethylsulfanyl-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The IUPAC name of (6S,8R,8aR)-6-ethylsulfanyl-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (CID 58919175) is (6S,8R,8aR)-6-ethylsulfanyl-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.
What is the SMILES notation for (6S,8R,8aR)-6-ethylsulfanyl-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The canonical SMILES for (6S,8R,8aR)-6-ethylsulfanyl-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is CCS[C@@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](O)C1C.
What is the InChIKey of (6S,8R,8aR)-6-ethylsulfanyl-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The InChIKey is COHCDDOLUNTVDH-JGDSVWEKSA-N. The full InChI is InChI=1S/C16H22O4S/c1-3-21-16-10(2)13(17)14-12(19-16)9-18-15(20-14)11-7-5-4-6-8-11/h4-8,10,12-17H,3,9H2,1-2H3/t10?,12?,13-,14+,15?,16+/m1/s1.
What are the key properties of (6S,8R,8aR)-6-ethylsulfanyl-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
(6S,8R,8aR)-6-ethylsulfanyl-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol has a molecular weight of 310.42 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R,8aR)-6-ethylsulfanyl-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is sourced from PubChem (CID 58919175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).