sodium (6R,8aR)-6-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7-sulfonate

C20H20N3NaO7S — CID 134866105

IUPACsodium (6R,8aR)-6-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7-sulfonate
SMILES[N-]=[N+]=N[C@@H]1OC2COC(c3ccccc3)O[C@H]2C(OCc2ccccc2)C1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C20H21N3O7S.Na/c21-23-22-19-18(31(24,25)26)17(27-11-13-7-3-1-4-8-13)16-15(29-19)12-28-20(30-16)14-9-5-2-6-10-14;/h1-10,15-20H,11-12H2,(H,24,25,26);/q;+1/p-1/t15?,16-,17?,18?,19-,20?;/m1./s1
InChIKeyPBCTWNKMEXJCNN-IPBZMFBWSA-M
MW469.45 g/mol
LogP-0.36
Rot. Bonds6

About sodium (6R,8aR)-6-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7-sulfonate

sodium (6R,8aR)-6-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7-sulfonate (PubChem CID 134866105) has the molecular formula C20H20N3NaO7S and a molecular weight of 469.45 g/mol. Its IUPAC name is sodium (6R,8aR)-6-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7-sulfonate.

Molecular Properties

Compound Namesodium (6R,8aR)-6-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7-sulfonate
PubChem CID134866105
Molecular FormulaC20H20N3NaO7S
Molecular Weight469.45 g/mol
Exact Mass469.09
IUPAC Namesodium (6R,8aR)-6-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7-sulfonate
SMILES[N-]=[N+]=N[C@@H]1OC2COC(c3ccccc3)O[C@H]2C(OCc2ccccc2)C1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C20H21N3O7S.Na/c21-23-22-19-18(31(24,25)26)17(27-11-13-7-3-1-4-8-13)16-15(29-19)12-28-20(30-16)14-9-5-2-6-10-14;/h1-10,15-20H,11-12H2,(H,24,25,26);/q;+1/p-1/t15?,16-,17?,18?,19-,20?;/m1./s1
InChIKeyPBCTWNKMEXJCNN-IPBZMFBWSA-M
XLogP-0.36
TPSA142.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium (6R,8aR)-6-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (6R,8aR)-6-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7-sulfonate?
The IUPAC name of sodium (6R,8aR)-6-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7-sulfonate (CID 134866105) is sodium (6R,8aR)-6-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7-sulfonate.
What is the SMILES notation for sodium (6R,8aR)-6-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7-sulfonate?
The canonical SMILES for sodium (6R,8aR)-6-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7-sulfonate is [N-]=[N+]=N[C@@H]1OC2COC(c3ccccc3)O[C@H]2C(OCc2ccccc2)C1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium (6R,8aR)-6-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7-sulfonate?
The InChIKey is PBCTWNKMEXJCNN-IPBZMFBWSA-M. The full InChI is InChI=1S/C20H21N3O7S.Na/c21-23-22-19-18(31(24,25)26)17(27-11-13-7-3-1-4-8-13)16-15(29-19)12-28-20(30-16)14-9-5-2-6-10-14;/h1-10,15-20H,11-12H2,(H,24,25,26);/q;+1/p-1/t15?,16-,17?,18?,19-,20?;/m1./s1.
What are the key properties of sodium (6R,8aR)-6-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7-sulfonate?
sodium (6R,8aR)-6-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7-sulfonate has a molecular weight of 469.45 g/mol, XLogP of -0.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (6R,8aR)-6-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7-sulfonate is sourced from PubChem (CID 134866105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).