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

C20H21BrO6 — CID 25265491

IUPAC(7R,8S)-7-(4-bromophenoxy)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESCOC1OC2COC(c3ccccc3)OC2[C@H](O)[C@H]1Oc1ccc(Br)cc1
InChIInChI=1S/C20H21BrO6/c1-23-20-18(25-14-9-7-13(21)8-10-14)16(22)17-15(26-20)11-24-19(27-17)12-5-3-2-4-6-12/h2-10,15-20,22H,11H2,1H3/t15?,16-,17?,18+,19?,20?/m0/s1
InChIKeyKCHHCPLFRWAZLZ-NVNLHXOTSA-N
MW437.29 g/mol
LogP3.04
Rot. Bonds4

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

(7R,8S)-7-(4-bromophenoxy)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (PubChem CID 25265491) has the molecular formula C20H21BrO6 and a molecular weight of 437.29 g/mol. Its IUPAC name is (7R,8S)-7-(4-bromophenoxy)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.

Molecular Properties

Compound Name(7R,8S)-7-(4-bromophenoxy)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
PubChem CID25265491
Molecular FormulaC20H21BrO6
Molecular Weight437.29 g/mol
Exact Mass436.05
IUPAC Name(7R,8S)-7-(4-bromophenoxy)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESCOC1OC2COC(c3ccccc3)OC2[C@H](O)[C@H]1Oc1ccc(Br)cc1
InChIInChI=1S/C20H21BrO6/c1-23-20-18(25-14-9-7-13(21)8-10-14)16(22)17-15(26-20)11-24-19(27-17)12-5-3-2-4-6-12/h2-10,15-20,22H,11H2,1H3/t15?,16-,17?,18+,19?,20?/m0/s1
InChIKeyKCHHCPLFRWAZLZ-NVNLHXOTSA-N
XLogP3.04
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.29
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (7R,8S)-7-(4-bromophenoxy)-6-methoxy-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,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
(2S,4aR,6R,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 86316912
(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
(6R,8aR)-6-methoxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 59932091
O-[[(4aR,6S,7R,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]] carbamothioate
CID 131876891
(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
(2S,4aR,6R,7S,8R,8aR)-7-amino-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 124762101
(4aR,7R,8S,8aS)-7-fluoro-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 67156984
(4aR,6S,7R,8R,8aS)-7-amino-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 11992234
[(2R,4aS,6R,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 126968460
bis[(4aR,6S,7R,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzene-1,2-dicarboxylate
CID 15747822

Frequently Asked Questions

What is the IUPAC name of (7R,8S)-7-(4-bromophenoxy)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The IUPAC name of (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) is (7R,8S)-7-(4-bromophenoxy)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.
What is the SMILES notation for (7R,8S)-7-(4-bromophenoxy)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The canonical SMILES for (7R,8S)-7-(4-bromophenoxy)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is COC1OC2COC(c3ccccc3)OC2[C@H](O)[C@H]1Oc1ccc(Br)cc1.
What is the InChIKey of (7R,8S)-7-(4-bromophenoxy)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The InChIKey is KCHHCPLFRWAZLZ-NVNLHXOTSA-N. The full InChI is InChI=1S/C20H21BrO6/c1-23-20-18(25-14-9-7-13(21)8-10-14)16(22)17-15(26-20)11-24-19(27-17)12-5-3-2-4-6-12/h2-10,15-20,22H,11H2,1H3/t15?,16-,17?,18+,19?,20?/m0/s1.
What are the key properties of (7R,8S)-7-(4-bromophenoxy)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
(7R,8S)-7-(4-bromophenoxy)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol has a molecular weight of 437.29 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S)-7-(4-bromophenoxy)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is sourced from PubChem (CID 25265491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).