(4aR,7R,8S,8aR)-8-(bromomethyl)-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,7,8-triol

C14H17BrO6 — CID 102478742

IUPAC(4aR,7R,8S,8aR)-8-(bromomethyl)-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,7,8-triol
SMILESOC1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@](O)(CBr)[C@H]1O
InChIInChI=1S/C14H17BrO6/c15-7-14(18)10(16)12(17)20-9-6-19-13(21-11(9)14)8-4-2-1-3-5-8/h1-5,9-13,16-18H,6-7H2/t9-,10+,11-,12?,13?,14+/m1/s1
InChIKeyKQFFCMYIQDACRL-OXPXWGEWSA-N
MW361.19 g/mol
LogP0.30
Rot. Bonds2

About (4aR,7R,8S,8aR)-8-(bromomethyl)-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,7,8-triol

(4aR,7R,8S,8aR)-8-(bromomethyl)-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,7,8-triol (PubChem CID 102478742) has the molecular formula C14H17BrO6 and a molecular weight of 361.19 g/mol. Its IUPAC name is (4aR,7R,8S,8aR)-8-(bromomethyl)-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,7,8-triol.

Molecular Properties

Compound Name(4aR,7R,8S,8aR)-8-(bromomethyl)-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,7,8-triol
PubChem CID102478742
Molecular FormulaC14H17BrO6
Molecular Weight361.19 g/mol
Exact Mass360.02
IUPAC Name(4aR,7R,8S,8aR)-8-(bromomethyl)-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,7,8-triol
SMILESOC1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@](O)(CBr)[C@H]1O
InChIInChI=1S/C14H17BrO6/c15-7-14(18)10(16)12(17)20-9-6-19-13(21-11(9)14)8-4-2-1-3-5-8/h1-5,9-13,16-18H,6-7H2/t9-,10+,11-,12?,13?,14+/m1/s1
InChIKeyKQFFCMYIQDACRL-OXPXWGEWSA-N
XLogP0.30
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.19
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (4aR,7R,8S,8aR)-8-(bromomethyl)-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,7,8-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7R,8S,8aR)-8-(bromomethyl)-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,7,8-triol?
The IUPAC name of (4aR,7R,8S,8aR)-8-(bromomethyl)-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,7,8-triol (CID 102478742) is (4aR,7R,8S,8aR)-8-(bromomethyl)-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,7,8-triol.
What is the SMILES notation for (4aR,7R,8S,8aR)-8-(bromomethyl)-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,7,8-triol?
The canonical SMILES for (4aR,7R,8S,8aR)-8-(bromomethyl)-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,7,8-triol is OC1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@](O)(CBr)[C@H]1O.
What is the InChIKey of (4aR,7R,8S,8aR)-8-(bromomethyl)-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,7,8-triol?
The InChIKey is KQFFCMYIQDACRL-OXPXWGEWSA-N. The full InChI is InChI=1S/C14H17BrO6/c15-7-14(18)10(16)12(17)20-9-6-19-13(21-11(9)14)8-4-2-1-3-5-8/h1-5,9-13,16-18H,6-7H2/t9-,10+,11-,12?,13?,14+/m1/s1.
What are the key properties of (4aR,7R,8S,8aR)-8-(bromomethyl)-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,7,8-triol?
(4aR,7R,8S,8aR)-8-(bromomethyl)-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,7,8-triol has a molecular weight of 361.19 g/mol, XLogP of 0.30, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7R,8S,8aR)-8-(bromomethyl)-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,7,8-triol is sourced from PubChem (CID 102478742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).