[(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

C29H44O11S — CID 91244640

IUPAC[(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
SMILESCCS[C@@H]1OC2COC(c3ccccc3)O[C@H]2[C@H](O)C1C.CO[C@@H]1C(OC(C)=O)[C@H](C)OC(COC(C)=O)[C@@H]1OC
InChIInChI=1S/C16H22O4S.C13H22O7/c1-3-21-16-10(2)13(17)14-12(19-16)9-18-15(20-14)11-7-5-4-6-8-11;1-7-11(20-9(3)15)13(17-5)12(16-4)10(19-7)6-18-8(2)14/h4-8,10,12-17H,3,9H2,1-2H3;7,10-13H,6H2,1-5H3/t10?,12?,13-,14-,15?,16+;7-,10?,11?,12-,13+/m10/s1
InChIKeyMSJNDVHLSNEHHI-VDMHCZTMSA-N
MW600.73 g/mol
LogP2.87
Rot. Bonds8

About [(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

[(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 (PubChem CID 91244640) has the molecular formula C29H44O11S and a molecular weight of 600.73 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID91244640
Molecular FormulaC29H44O11S
Molecular Weight600.73 g/mol
Exact Mass600.26
IUPAC Name[(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
SMILESCCS[C@@H]1OC2COC(c3ccccc3)O[C@H]2[C@H](O)C1C.CO[C@@H]1C(OC(C)=O)[C@H](C)OC(COC(C)=O)[C@@H]1OC
InChIInChI=1S/C16H22O4S.C13H22O7/c1-3-21-16-10(2)13(17)14-12(19-16)9-18-15(20-14)11-7-5-4-6-8-11;1-7-11(20-9(3)15)13(17-5)12(16-4)10(19-7)6-18-8(2)14/h4-8,10,12-17H,3,9H2,1-2H3;7,10-13H,6H2,1-5H3/t10?,12?,13-,14-,15?,16+;7-,10?,11?,12-,13+/m10/s1
InChIKeyMSJNDVHLSNEHHI-VDMHCZTMSA-N
XLogP2.87
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.73
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze [(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 with MolForge

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Related Compounds

(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
[(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
(7-acetyloxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) acetate
CID 20832545
[(2S,3aR,5S,6S,7R,7aR)-2-[[(2R,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]oxy]-7-acetyloxy-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate
CID 10555313
[(6S,8S,8aS)-6-ethylsulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-acetyloxy-2,2-dimethylbutanoate
CID 91266257
[(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
(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
[(4R,6S)-4-acetyloxy-6-ethylsulfanyl-3-methoxy-5-methyloxan-2-yl]methyl acetate
CID 70857238
[(2R,3R,4S,5R,6R)-6-[[(4aR,6R,7R,8S,8aR)-7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 102182601
[(2R,3S,4S,5R,6R)-6-[[(4aR,6R,7R,8R,8aS)-7-(diacetylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 101257696
[(2R,4aR,6S,7R,8S,8aS)-8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 11338605

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCS[C@@H]1OC2COC(c3ccccc3)O[C@H]2[C@H](O)C1C.CO[C@@H]1C(OC(C)=O)[C@H](C)OC(COC(C)=O)[C@@H]1OC.
What is the InChIKey of [(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?
The InChIKey is MSJNDVHLSNEHHI-VDMHCZTMSA-N. The full InChI is InChI=1S/C16H22O4S.C13H22O7/c1-3-21-16-10(2)13(17)14-12(19-16)9-18-15(20-14)11-7-5-4-6-8-11;1-7-11(20-9(3)15)13(17-5)12(16-4)10(19-7)6-18-8(2)14/h4-8,10,12-17H,3,9H2,1-2H3;7,10-13H,6H2,1-5H3/t10?,12?,13-,14-,15?,16+;7-,10?,11?,12-,13+/m10/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 600.73 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 91244640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).