1-[2-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-hydroxy-4-methylphenyl]-3-(1-benzofuran-5-yl)propan-1-one

C27H30O10 — CID 10553848

IUPAC1-[2-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-hydroxy-4-methylphenyl]-3-(1-benzofuran-5-yl)propan-1-one
SMILESCOC1(C)OC[C@H]2O[C@@H](Oc3cc(C)cc(O)c3C(=O)CCc3ccc4occc4c3)[C@H](O)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C27H30O10/c1-14-10-18(29)22(17(28)6-4-15-5-7-19-16(12-15)8-9-33-19)20(11-14)35-26-24(31)23(30)25-21(36-26)13-34-27(2,32-3)37-25/h5,7-12,21,23-26,29-31H,4,6,13H2,1-3H3/t21-,23-,24-,25-,26-,27?/m1/s1
InChIKeyVJXQYUIIKUAIEO-PPSYAIPGSA-N
MW514.53 g/mol
LogP2.82
Rot. Bonds7

About 1-[2-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-hydroxy-4-methylphenyl]-3-(1-benzofuran-5-yl)propan-1-one

1-[2-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-hydroxy-4-methylphenyl]-3-(1-benzofuran-5-yl)propan-1-one (PubChem CID 10553848) has the molecular formula C27H30O10 and a molecular weight of 514.53 g/mol. Its IUPAC name is 1-[2-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-hydroxy-4-methylphenyl]-3-(1-benzofuran-5-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-hydroxy-4-methylphenyl]-3-(1-benzofuran-5-yl)propan-1-one
PubChem CID10553848
Molecular FormulaC27H30O10
Molecular Weight514.53 g/mol
Exact Mass514.18
IUPAC Name1-[2-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-hydroxy-4-methylphenyl]-3-(1-benzofuran-5-yl)propan-1-one
SMILESCOC1(C)OC[C@H]2O[C@@H](Oc3cc(C)cc(O)c3C(=O)CCc3ccc4occc4c3)[C@H](O)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C27H30O10/c1-14-10-18(29)22(17(28)6-4-15-5-7-19-16(12-15)8-9-33-19)20(11-14)35-26-24(31)23(30)25-21(36-26)13-34-27(2,32-3)37-25/h5,7-12,21,23-26,29-31H,4,6,13H2,1-3H3/t21-,23-,24-,25-,26-,27?/m1/s1
InChIKeyVJXQYUIIKUAIEO-PPSYAIPGSA-N
XLogP2.82
TPSA137.05 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[2-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-hydroxy-4-methylphenyl]-3-(1-benzofuran-5-yl)propan-1-one with MolForge

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Related Compounds

3-(1-benzofuran-5-yl)-1-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-4-methylphenyl]propan-1-one
CID 71065680
3-(1-benzofuran-5-yl)-1-[2-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-4-methylphenyl]propan-1-one
CID 58981639
[6-[2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] methyl carbonate
CID 18793840
1-[2-[[(4aR,6S,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-3-(1-benzofuran-5-yl)propan-1-one
CID 10723908
methyl (3S,4R,5S,6R)-5-[2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-carboxylate
CID 57030361
(2S,4aR,6R,7R,8R,8aS)-6-[[(2S,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 11004929
4-(1-benzofuran-5-yl)butan-2-one
CID 70511812
3-(3,4-dihydroxyphenyl)-1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 155890160
3-(1-benzofuran-5-yl)-1-[2-hydroxy-4-methyl-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]prop-2-en-1-one
CID 69201931
1-[2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
CID 101049645
1-[2,6-dihydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
CID 68519297
1-[2,4-dihydroxy-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
CID 7059602

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-hydroxy-4-methylphenyl]-3-(1-benzofuran-5-yl)propan-1-one?
The IUPAC name of 1-[2-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-hydroxy-4-methylphenyl]-3-(1-benzofuran-5-yl)propan-1-one (CID 10553848) is 1-[2-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-hydroxy-4-methylphenyl]-3-(1-benzofuran-5-yl)propan-1-one.
What is the SMILES notation for 1-[2-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-hydroxy-4-methylphenyl]-3-(1-benzofuran-5-yl)propan-1-one?
The canonical SMILES for 1-[2-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-hydroxy-4-methylphenyl]-3-(1-benzofuran-5-yl)propan-1-one is COC1(C)OC[C@H]2O[C@@H](Oc3cc(C)cc(O)c3C(=O)CCc3ccc4occc4c3)[C@H](O)[C@@H](O)[C@@H]2O1.
What is the InChIKey of 1-[2-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-hydroxy-4-methylphenyl]-3-(1-benzofuran-5-yl)propan-1-one?
The InChIKey is VJXQYUIIKUAIEO-PPSYAIPGSA-N. The full InChI is InChI=1S/C27H30O10/c1-14-10-18(29)22(17(28)6-4-15-5-7-19-16(12-15)8-9-33-19)20(11-14)35-26-24(31)23(30)25-21(36-26)13-34-27(2,32-3)37-25/h5,7-12,21,23-26,29-31H,4,6,13H2,1-3H3/t21-,23-,24-,25-,26-,27?/m1/s1.
What are the key properties of 1-[2-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-hydroxy-4-methylphenyl]-3-(1-benzofuran-5-yl)propan-1-one?
1-[2-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-hydroxy-4-methylphenyl]-3-(1-benzofuran-5-yl)propan-1-one has a molecular weight of 514.53 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-hydroxy-4-methylphenyl]-3-(1-benzofuran-5-yl)propan-1-one is sourced from PubChem (CID 10553848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).