(4aR,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol

C20H21N3O5 — CID 56998802

IUPAC(4aR,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol
SMILES[N-]=[N+]=N[C@H]1C(O)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1OCc1ccccc1
InChIInChI=1S/C20H21N3O5/c21-23-22-16-18(25-11-13-7-3-1-4-8-13)17-15(27-19(16)24)12-26-20(28-17)14-9-5-2-6-10-14/h1-10,15-20,24H,11-12H2/t15-,16-,17-,18-,19?,20?/m1/s1
InChIKeySVQCBUSADBUOOX-NIJYPJQDSA-N
MW383.40 g/mol
LogP3.08
Rot. Bonds5

About (4aR,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol

(4aR,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol (PubChem CID 56998802) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is (4aR,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol.

Molecular Properties

Compound Name(4aR,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol
PubChem CID56998802
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name(4aR,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol
SMILES[N-]=[N+]=N[C@H]1C(O)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1OCc1ccccc1
InChIInChI=1S/C20H21N3O5/c21-23-22-16-18(25-11-13-7-3-1-4-8-13)17-15(27-19(16)24)12-26-20(28-17)14-9-5-2-6-10-14/h1-10,15-20,24H,11-12H2/t15-,16-,17-,18-,19?,20?/m1/s1
InChIKeySVQCBUSADBUOOX-NIJYPJQDSA-N
XLogP3.08
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aR,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol?
The IUPAC name of (4aR,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol (CID 56998802) is (4aR,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol.
What is the SMILES notation for (4aR,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol?
The canonical SMILES for (4aR,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol is [N-]=[N+]=N[C@H]1C(O)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1OCc1ccccc1.
What is the InChIKey of (4aR,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol?
The InChIKey is SVQCBUSADBUOOX-NIJYPJQDSA-N. The full InChI is InChI=1S/C20H21N3O5/c21-23-22-16-18(25-11-13-7-3-1-4-8-13)17-15(27-19(16)24)12-26-20(28-17)14-9-5-2-6-10-14/h1-10,15-20,24H,11-12H2/t15-,16-,17-,18-,19?,20?/m1/s1.
What are the key properties of (4aR,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol?
(4aR,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol has a molecular weight of 383.40 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol is sourced from PubChem (CID 56998802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).