(2R,4aS,7R,7aS)-2-(4-bromophenyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol

C12H13BrO4 — CID 139205509

IUPAC(2R,4aS,7R,7aS)-2-(4-bromophenyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol
SMILESO[C@@H]1CO[C@H]2CO[C@@H](c3ccc(Br)cc3)O[C@@H]12
InChIInChI=1S/C12H13BrO4/c13-8-3-1-7(2-4-8)12-16-6-10-11(17-12)9(14)5-15-10/h1-4,9-12,14H,5-6H2/t9-,10+,11+,12-/m1/s1
InChIKeyRZBPIOIVHCRRGN-NOOOWODRSA-N
MW301.14 g/mol
LogP1.62
Rot. Bonds1

About (2R,4aS,7R,7aS)-2-(4-bromophenyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol

(2R,4aS,7R,7aS)-2-(4-bromophenyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol (PubChem CID 139205509) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is (2R,4aS,7R,7aS)-2-(4-bromophenyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol.

Molecular Properties

Compound Name(2R,4aS,7R,7aS)-2-(4-bromophenyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol
PubChem CID139205509
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Name(2R,4aS,7R,7aS)-2-(4-bromophenyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol
SMILESO[C@@H]1CO[C@H]2CO[C@@H](c3ccc(Br)cc3)O[C@@H]12
InChIInChI=1S/C12H13BrO4/c13-8-3-1-7(2-4-8)12-16-6-10-11(17-12)9(14)5-15-10/h1-4,9-12,14H,5-6H2/t9-,10+,11+,12-/m1/s1
InChIKeyRZBPIOIVHCRRGN-NOOOWODRSA-N
XLogP1.62
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,4aS,7R,7aS)-2-(4-bromophenyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol with MolForge

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Related Compounds

(8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 45050715
(2S,4aR,7S,8R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 97267898
8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 67045674
(4S,5R)-4-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 90322628
(4S,5R)-4-[(4R,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 102461331
(4S,5S)-4-[(4S,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 176837277
(5R)-4-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 22309099
(2S,4R,5R)-4-[(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-ol
CID 86310159
(1R,2R,4R,7S,10R)-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 126969884
(1R,10R)-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 144720661
(2S,4S)-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 58060694
(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

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,7R,7aS)-2-(4-bromophenyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol?
The IUPAC name of (2R,4aS,7R,7aS)-2-(4-bromophenyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol (CID 139205509) is (2R,4aS,7R,7aS)-2-(4-bromophenyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol.
What is the SMILES notation for (2R,4aS,7R,7aS)-2-(4-bromophenyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol?
The canonical SMILES for (2R,4aS,7R,7aS)-2-(4-bromophenyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol is O[C@@H]1CO[C@H]2CO[C@@H](c3ccc(Br)cc3)O[C@@H]12.
What is the InChIKey of (2R,4aS,7R,7aS)-2-(4-bromophenyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol?
The InChIKey is RZBPIOIVHCRRGN-NOOOWODRSA-N. The full InChI is InChI=1S/C12H13BrO4/c13-8-3-1-7(2-4-8)12-16-6-10-11(17-12)9(14)5-15-10/h1-4,9-12,14H,5-6H2/t9-,10+,11+,12-/m1/s1.
What are the key properties of (2R,4aS,7R,7aS)-2-(4-bromophenyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol?
(2R,4aS,7R,7aS)-2-(4-bromophenyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol has a molecular weight of 301.14 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,7R,7aS)-2-(4-bromophenyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol is sourced from PubChem (CID 139205509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).