(4aR,6R,7R,8aR)-8-azido-8-(2,5-dibromo-3-pyridinyl)-7-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6-thiol

C19H18Br2N4O4S — CID 175165012

IUPAC(4aR,6R,7R,8aR)-8-azido-8-(2,5-dibromo-3-pyridinyl)-7-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6-thiol
SMILESCO[C@H]1[C@@H](S)O[C@@H]2COC(c3ccccc3)O[C@@H]2C1(N=[N+]=[N-])c1cc(Br)cnc1Br
InChIInChI=1S/C19H18Br2N4O4S/c1-26-15-18(30)28-13-9-27-17(10-5-3-2-4-6-10)29-14(13)19(15,24-25-22)12-7-11(20)8-23-16(12)21/h2-8,13-15,17-18,30H,9H2,1H3/t13-,14+,15+,17?,18-,19?/m1/s1
InChIKeyHWGIAALQFHTGCC-DROHFGBGSA-N
MW558.25 g/mol
LogP4.90
Rot. Bonds4

About (4aR,6R,7R,8aR)-8-azido-8-(2,5-dibromo-3-pyridinyl)-7-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6-thiol

(4aR,6R,7R,8aR)-8-azido-8-(2,5-dibromo-3-pyridinyl)-7-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6-thiol (PubChem CID 175165012) has the molecular formula C19H18Br2N4O4S and a molecular weight of 558.25 g/mol. Its IUPAC name is (4aR,6R,7R,8aR)-8-azido-8-(2,5-dibromo-3-pyridinyl)-7-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6-thiol.

Molecular Properties

Compound Name(4aR,6R,7R,8aR)-8-azido-8-(2,5-dibromo-3-pyridinyl)-7-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6-thiol
PubChem CID175165012
Molecular FormulaC19H18Br2N4O4S
Molecular Weight558.25 g/mol
Exact Mass555.94
IUPAC Name(4aR,6R,7R,8aR)-8-azido-8-(2,5-dibromo-3-pyridinyl)-7-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6-thiol
SMILESCO[C@H]1[C@@H](S)O[C@@H]2COC(c3ccccc3)O[C@@H]2C1(N=[N+]=[N-])c1cc(Br)cnc1Br
InChIInChI=1S/C19H18Br2N4O4S/c1-26-15-18(30)28-13-9-27-17(10-5-3-2-4-6-10)29-14(13)19(15,24-25-22)12-7-11(20)8-23-16(12)21/h2-8,13-15,17-18,30H,9H2,1H3/t13-,14+,15+,17?,18-,19?/m1/s1
InChIKeyHWGIAALQFHTGCC-DROHFGBGSA-N
XLogP4.90
TPSA98.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.25
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7R,8aR)-8-azido-8-(2,5-dibromo-3-pyridinyl)-7-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6-thiol?
The IUPAC name of (4aR,6R,7R,8aR)-8-azido-8-(2,5-dibromo-3-pyridinyl)-7-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6-thiol (CID 175165012) is (4aR,6R,7R,8aR)-8-azido-8-(2,5-dibromo-3-pyridinyl)-7-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6-thiol.
What is the SMILES notation for (4aR,6R,7R,8aR)-8-azido-8-(2,5-dibromo-3-pyridinyl)-7-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6-thiol?
The canonical SMILES for (4aR,6R,7R,8aR)-8-azido-8-(2,5-dibromo-3-pyridinyl)-7-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6-thiol is CO[C@H]1[C@@H](S)O[C@@H]2COC(c3ccccc3)O[C@@H]2C1(N=[N+]=[N-])c1cc(Br)cnc1Br.
What is the InChIKey of (4aR,6R,7R,8aR)-8-azido-8-(2,5-dibromo-3-pyridinyl)-7-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6-thiol?
The InChIKey is HWGIAALQFHTGCC-DROHFGBGSA-N. The full InChI is InChI=1S/C19H18Br2N4O4S/c1-26-15-18(30)28-13-9-27-17(10-5-3-2-4-6-10)29-14(13)19(15,24-25-22)12-7-11(20)8-23-16(12)21/h2-8,13-15,17-18,30H,9H2,1H3/t13-,14+,15+,17?,18-,19?/m1/s1.
What are the key properties of (4aR,6R,7R,8aR)-8-azido-8-(2,5-dibromo-3-pyridinyl)-7-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6-thiol?
(4aR,6R,7R,8aR)-8-azido-8-(2,5-dibromo-3-pyridinyl)-7-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6-thiol has a molecular weight of 558.25 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,7R,8aR)-8-azido-8-(2,5-dibromo-3-pyridinyl)-7-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6-thiol is sourced from PubChem (CID 175165012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).