(4aR,8S,8aS)-7-bromo-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol

C9H13BrO4 — CID 44543460

IUPAC(4aR,8S,8aS)-7-bromo-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESCC1(C)OC[C@H]2OC=C(Br)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C9H13BrO4/c1-9(2)13-4-6-8(14-9)7(11)5(10)3-12-6/h3,6-8,11H,4H2,1-2H3/t6-,7-,8-/m1/s1
InChIKeyQVTHHBNOAVSXLX-BWZBUEFSSA-N
MW265.10 g/mol
LogP1.13
Rot. Bonds

About (4aR,8S,8aS)-7-bromo-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol

(4aR,8S,8aS)-7-bromo-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol (PubChem CID 44543460) has the molecular formula C9H13BrO4 and a molecular weight of 265.10 g/mol. Its IUPAC name is (4aR,8S,8aS)-7-bromo-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol.

Molecular Properties

Compound Name(4aR,8S,8aS)-7-bromo-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol
PubChem CID44543460
Molecular FormulaC9H13BrO4
Molecular Weight265.10 g/mol
Exact Mass264.00
IUPAC Name(4aR,8S,8aS)-7-bromo-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESCC1(C)OC[C@H]2OC=C(Br)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C9H13BrO4/c1-9(2)13-4-6-8(14-9)7(11)5(10)3-12-6/h3,6-8,11H,4H2,1-2H3/t6-,7-,8-/m1/s1
InChIKeyQVTHHBNOAVSXLX-BWZBUEFSSA-N
XLogP1.13
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.10
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aR,8S,8aS)-7-bromo-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol?
The IUPAC name of (4aR,8S,8aS)-7-bromo-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol (CID 44543460) is (4aR,8S,8aS)-7-bromo-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol.
What is the SMILES notation for (4aR,8S,8aS)-7-bromo-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol?
The canonical SMILES for (4aR,8S,8aS)-7-bromo-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol is CC1(C)OC[C@H]2OC=C(Br)[C@@H](O)[C@@H]2O1.
What is the InChIKey of (4aR,8S,8aS)-7-bromo-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol?
The InChIKey is QVTHHBNOAVSXLX-BWZBUEFSSA-N. The full InChI is InChI=1S/C9H13BrO4/c1-9(2)13-4-6-8(14-9)7(11)5(10)3-12-6/h3,6-8,11H,4H2,1-2H3/t6-,7-,8-/m1/s1.
What are the key properties of (4aR,8S,8aS)-7-bromo-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol?
(4aR,8S,8aS)-7-bromo-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol has a molecular weight of 265.10 g/mol, XLogP of 1.13, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8S,8aS)-7-bromo-2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol is sourced from PubChem (CID 44543460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).