(8aR)-7-azido-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one

C14H15N3O5 — CID 45049154

IUPAC(8aR)-7-azido-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one
SMILESCOC1OC2COC(c3ccccc3)O[C@H]2C(=O)C1N=[N+]=[N-]
InChIInChI=1S/C14H15N3O5/c1-19-14-10(16-17-15)11(18)12-9(21-14)7-20-13(22-12)8-5-3-2-4-6-8/h2-6,9-10,12-14H,7H2,1H3/t9?,10?,12-,13?,14?/m1/s1
InChIKeyIBENCMCAEHXXCP-MBOARMJCSA-N
MW305.29 g/mol
LogP1.72
Rot. Bonds3

About (8aR)-7-azido-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one

(8aR)-7-azido-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one (PubChem CID 45049154) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is (8aR)-7-azido-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one.

Molecular Properties

Compound Name(8aR)-7-azido-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one
PubChem CID45049154
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Name(8aR)-7-azido-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one
SMILESCOC1OC2COC(c3ccccc3)O[C@H]2C(=O)C1N=[N+]=[N-]
InChIInChI=1S/C14H15N3O5/c1-19-14-10(16-17-15)11(18)12-9(21-14)7-20-13(22-12)8-5-3-2-4-6-8/h2-6,9-10,12-14H,7H2,1H3/t9?,10?,12-,13?,14?/m1/s1
InChIKeyIBENCMCAEHXXCP-MBOARMJCSA-N
XLogP1.72
TPSA102.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.72
H-Bond Donors ≤ 50
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 (8aR)-7-azido-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one with MolForge

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

Launch Full Analysis

Related Compounds

(8S,8aR)-8-azido-6,7-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 163940730
(6R,7R,8aR)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 58097823
(2R,4aR,6S,7R,8S,8aS)-8-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 11702261
(2S,4aR,6S,7S,8S,8aR)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 100900575
[(2R,4aR,6R,7R,8S,8aR)-8-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 125028382
(4aR,7R,7aR)-7-azido-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 102078205
(2R,4aR,6S,7S,8aR)-6-methoxy-7-(2-methylpropylamino)-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one
CID 10903789
(6S,8aS)-7-azido-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 134831994
[(4aR,6R,7S,8R,8aS)-7,8-diazido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate
CID 51055879
(1S,2S,4R,6S,7R,9R,12S)-7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 124908856
(1S,2S,4S,6R,7R,9R,12S)-7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 124908858
(1R,2S,4S,5S,7R)-5-methoxy-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 11076308

Frequently Asked Questions

What is the IUPAC name of (8aR)-7-azido-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one?
The IUPAC name of (8aR)-7-azido-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one (CID 45049154) is (8aR)-7-azido-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one.
What is the SMILES notation for (8aR)-7-azido-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one?
The canonical SMILES for (8aR)-7-azido-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one is COC1OC2COC(c3ccccc3)O[C@H]2C(=O)C1N=[N+]=[N-].
What is the InChIKey of (8aR)-7-azido-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one?
The InChIKey is IBENCMCAEHXXCP-MBOARMJCSA-N. The full InChI is InChI=1S/C14H15N3O5/c1-19-14-10(16-17-15)11(18)12-9(21-14)7-20-13(22-12)8-5-3-2-4-6-8/h2-6,9-10,12-14H,7H2,1H3/t9?,10?,12-,13?,14?/m1/s1.
What are the key properties of (8aR)-7-azido-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one?
(8aR)-7-azido-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one has a molecular weight of 305.29 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-7-azido-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one is sourced from PubChem (CID 45049154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).