1-[4-[[(2S,4aS,6S,7S,8S,8aR)-2-(3-bromophenyl)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]phenyl]ethanone

C21H21BrO7 — CID 41137709

IUPAC1-[4-[[(2S,4aS,6S,7S,8S,8aR)-2-(3-bromophenyl)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]phenyl]ethanone
SMILESCC(=O)c1ccc(O[C@@H]2O[C@H]3CO[C@H](c4cccc(Br)c4)O[C@@H]3[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C21H21BrO7/c1-11(23)12-5-7-15(8-6-12)27-21-18(25)17(24)19-16(28-21)10-26-20(29-19)13-3-2-4-14(22)9-13/h2-9,16-21,24-25H,10H2,1H3/t16-,17-,18-,19-,20-,21+/m0/s1
InChIKeyFPFBRQIPKFIBQG-HXIANDDZSA-N
MW465.30 g/mol
LogP2.59
Rot. Bonds4

About 1-[4-[[(2S,4aS,6S,7S,8S,8aR)-2-(3-bromophenyl)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]phenyl]ethanone

1-[4-[[(2S,4aS,6S,7S,8S,8aR)-2-(3-bromophenyl)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]phenyl]ethanone (PubChem CID 41137709) has the molecular formula C21H21BrO7 and a molecular weight of 465.30 g/mol. Its IUPAC name is 1-[4-[[(2S,4aS,6S,7S,8S,8aR)-2-(3-bromophenyl)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[(2S,4aS,6S,7S,8S,8aR)-2-(3-bromophenyl)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]phenyl]ethanone
PubChem CID41137709
Molecular FormulaC21H21BrO7
Molecular Weight465.30 g/mol
Exact Mass464.05
IUPAC Name1-[4-[[(2S,4aS,6S,7S,8S,8aR)-2-(3-bromophenyl)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]phenyl]ethanone
SMILESCC(=O)c1ccc(O[C@@H]2O[C@H]3CO[C@H](c4cccc(Br)c4)O[C@@H]3[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C21H21BrO7/c1-11(23)12-5-7-15(8-6-12)27-21-18(25)17(24)19-16(28-21)10-26-20(29-19)13-3-2-4-14(22)9-13/h2-9,16-21,24-25H,10H2,1H3/t16-,17-,18-,19-,20-,21+/m0/s1
InChIKeyFPFBRQIPKFIBQG-HXIANDDZSA-N
XLogP2.59
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.30
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[(2S,4aS,6S,7S,8S,8aR)-2-(3-bromophenyl)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]phenyl]ethanone with MolForge

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Related Compounds

(2R,4aS,6R,7S,8S,8aR)-6-(4-nitrophenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 125463250
(7R,8S)-7-(4-bromophenoxy)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 25265491
N-[(2S,4aR,6S,7S,8S,8aR)-6-(4-acetylphenoxy)-2-(furan-2-yl)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 124897863
(2R,4aR,6R,7R,8R,8aS)-6-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 11168312
N-(8-hydroxy-6-phenoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl)acetamide
CID 4914413
N-[(2S,4aR,6S,7S,8S,8aR)-8-hydroxy-6-phenoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 7223160
N-[(2S,4aR,6S,7R,8R,8aR)-8-hydroxy-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 7263539
[4-[(4aR,6S,7R,8R,8aS)-6-(4-hexoxyphenoxy)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]phenyl] 4-octoxybenzoate
CID 102095162
(2R,4aR,6S,7R,8R,8aR)-8-methoxy-6-phenoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 101107751
(2R,4aR,6S,7S,8S,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 10468969
(2R,4aR,6S,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 643246
(2R,4aR,6R,7S,8S,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 906007

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2S,4aS,6S,7S,8S,8aR)-2-(3-bromophenyl)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]phenyl]ethanone?
The IUPAC name of 1-[4-[[(2S,4aS,6S,7S,8S,8aR)-2-(3-bromophenyl)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]phenyl]ethanone (CID 41137709) is 1-[4-[[(2S,4aS,6S,7S,8S,8aR)-2-(3-bromophenyl)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[(2S,4aS,6S,7S,8S,8aR)-2-(3-bromophenyl)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[[(2S,4aS,6S,7S,8S,8aR)-2-(3-bromophenyl)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]phenyl]ethanone is CC(=O)c1ccc(O[C@@H]2O[C@H]3CO[C@H](c4cccc(Br)c4)O[C@@H]3[C@@H](O)[C@@H]2O)cc1.
What is the InChIKey of 1-[4-[[(2S,4aS,6S,7S,8S,8aR)-2-(3-bromophenyl)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]phenyl]ethanone?
The InChIKey is FPFBRQIPKFIBQG-HXIANDDZSA-N. The full InChI is InChI=1S/C21H21BrO7/c1-11(23)12-5-7-15(8-6-12)27-21-18(25)17(24)19-16(28-21)10-26-20(29-19)13-3-2-4-14(22)9-13/h2-9,16-21,24-25H,10H2,1H3/t16-,17-,18-,19-,20-,21+/m0/s1.
What are the key properties of 1-[4-[[(2S,4aS,6S,7S,8S,8aR)-2-(3-bromophenyl)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]phenyl]ethanone?
1-[4-[[(2S,4aS,6S,7S,8S,8aR)-2-(3-bromophenyl)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]phenyl]ethanone has a molecular weight of 465.30 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2S,4aS,6S,7S,8S,8aR)-2-(3-bromophenyl)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]phenyl]ethanone is sourced from PubChem (CID 41137709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).