(5S,8aR)-5-[[(2R,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;2,6-dimethoxyphenol;molecular hydrogen

C29H38O13 — CID 159449431

IUPAC(5S,8aR)-5-[[(2R,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;2,6-dimethoxyphenol;molecular hydrogen
SMILESCOc1cccc(OC)c1O.C[C@@H]1OCC2O[C@@H](O[C@@H]3c4cc5c(cc4C[C@H]4C(=O)OCC34)OCO5)[C@H](O)[C@@H](O)[C@@H]2O1.[H][H].[H][H]
InChIInChI=1S/C21H24O10.C8H10O3.2H2/c1-8-25-6-15-19(29-8)16(22)17(23)21(30-15)31-18-10-4-14-13(27-7-28-14)3-9(10)2-11-12(18)5-26-20(11)24;1-10-6-4-3-5-7(11-2)8(6)9;;/h3-4,8,11-12,15-19,21-23H,2,5-7H2,1H3;3-5,9H,1-2H3;2*1H/t8-,11-,12?,15?,16-,17-,18-,19-,21+;;;/m1.../s1
InChIKeyLTEGZTNVTMUOFT-SKHHYZKBSA-N
MW594.61 g/mol
LogP1.93
Rot. Bonds4

About (5S,8aR)-5-[[(2R,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;2,6-dimethoxyphenol;molecular hydrogen

(5S,8aR)-5-[[(2R,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;2,6-dimethoxyphenol;molecular hydrogen (PubChem CID 159449431) has the molecular formula C29H38O13 and a molecular weight of 594.61 g/mol. Its IUPAC name is (5S,8aR)-5-[[(2R,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;2,6-dimethoxyphenol;molecular hydrogen.

Molecular Properties

Compound Name(5S,8aR)-5-[[(2R,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;2,6-dimethoxyphenol;molecular hydrogen
PubChem CID159449431
Molecular FormulaC29H38O13
Molecular Weight594.61 g/mol
Exact Mass594.23
IUPAC Name(5S,8aR)-5-[[(2R,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;2,6-dimethoxyphenol;molecular hydrogen
SMILESCOc1cccc(OC)c1O.C[C@@H]1OCC2O[C@@H](O[C@@H]3c4cc5c(cc4C[C@H]4C(=O)OCC34)OCO5)[C@H](O)[C@@H](O)[C@@H]2O1.[H][H].[H][H]
InChIInChI=1S/C21H24O10.C8H10O3.2H2/c1-8-25-6-15-19(29-8)16(22)17(23)21(30-15)31-18-10-4-14-13(27-7-28-14)3-9(10)2-11-12(18)5-26-20(11)24;1-10-6-4-3-5-7(11-2)8(6)9;;/h3-4,8,11-12,15-19,21-23H,2,5-7H2,1H3;3-5,9H,1-2H3;2*1H/t8-,11-,12?,15?,16-,17-,18-,19-,21+;;;/m1.../s1
InChIKeyLTEGZTNVTMUOFT-SKHHYZKBSA-N
XLogP1.93
TPSA160.83 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.61
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze (5S,8aR)-5-[[(2R,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;2,6-dimethoxyphenol;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,8aR)-5-[[(2R,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;2,6-dimethoxyphenol;molecular hydrogen?
The IUPAC name of (5S,8aR)-5-[[(2R,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;2,6-dimethoxyphenol;molecular hydrogen (CID 159449431) is (5S,8aR)-5-[[(2R,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;2,6-dimethoxyphenol;molecular hydrogen.
What is the SMILES notation for (5S,8aR)-5-[[(2R,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;2,6-dimethoxyphenol;molecular hydrogen?
The canonical SMILES for (5S,8aR)-5-[[(2R,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;2,6-dimethoxyphenol;molecular hydrogen is COc1cccc(OC)c1O.C[C@@H]1OCC2O[C@@H](O[C@@H]3c4cc5c(cc4C[C@H]4C(=O)OCC34)OCO5)[C@H](O)[C@@H](O)[C@@H]2O1.[H][H].[H][H].
What is the InChIKey of (5S,8aR)-5-[[(2R,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;2,6-dimethoxyphenol;molecular hydrogen?
The InChIKey is LTEGZTNVTMUOFT-SKHHYZKBSA-N. The full InChI is InChI=1S/C21H24O10.C8H10O3.2H2/c1-8-25-6-15-19(29-8)16(22)17(23)21(30-15)31-18-10-4-14-13(27-7-28-14)3-9(10)2-11-12(18)5-26-20(11)24;1-10-6-4-3-5-7(11-2)8(6)9;;/h3-4,8,11-12,15-19,21-23H,2,5-7H2,1H3;3-5,9H,1-2H3;2*1H/t8-,11-,12?,15?,16-,17-,18-,19-,21+;;;/m1.../s1.
What are the key properties of (5S,8aR)-5-[[(2R,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;2,6-dimethoxyphenol;molecular hydrogen?
(5S,8aR)-5-[[(2R,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;2,6-dimethoxyphenol;molecular hydrogen has a molecular weight of 594.61 g/mol, XLogP of 1.93, 4 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8aR)-5-[[(2R,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;2,6-dimethoxyphenol;molecular hydrogen is sourced from PubChem (CID 159449431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).