7-azido-2-methyl-6-(2-phenylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol

C16H21N3O5 — CID 59842213

IUPAC7-azido-2-methyl-6-(2-phenylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESCC1OCC2OC(OCCc3ccccc3)C(N=[N+]=[N-])C(O)C2O1
InChIInChI=1S/C16H21N3O5/c1-10-22-9-12-15(23-10)14(20)13(18-19-17)16(24-12)21-8-7-11-5-3-2-4-6-11/h2-6,10,12-16,20H,7-9H2,1H3
InChIKeySNCUWCIDZMFTFW-UHFFFAOYSA-N
MW335.36 g/mol
LogP1.77
Rot. Bonds5

About 7-azido-2-methyl-6-(2-phenylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol

7-azido-2-methyl-6-(2-phenylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (PubChem CID 59842213) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is 7-azido-2-methyl-6-(2-phenylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.

Molecular Properties

Compound Name7-azido-2-methyl-6-(2-phenylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
PubChem CID59842213
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Name7-azido-2-methyl-6-(2-phenylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESCC1OCC2OC(OCCc3ccccc3)C(N=[N+]=[N-])C(O)C2O1
InChIInChI=1S/C16H21N3O5/c1-10-22-9-12-15(23-10)14(20)13(18-19-17)16(24-12)21-8-7-11-5-3-2-4-6-11/h2-6,10,12-16,20H,7-9H2,1H3
InChIKeySNCUWCIDZMFTFW-UHFFFAOYSA-N
XLogP1.77
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.77
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'}

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Related Compounds

(2S,4aR,6R,7S,8S,8aS)-7-azido-2-benzyl-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 125028626
(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
(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
(4aR,6R,7R,8R,8aS)-7-azido-6-[(1R,2S,3S,4R,5S,6R)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 46844679
(2R,3R,4S,5S,6S)-5-azido-4-(2-phenylethoxy)-6-(2-phenylethoxymethyl)oxane-2,3-diol
CID 174746498
(4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-6-phenylsulfanyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 22883719
(2S,4aR,6S,7R,8R,8aR)-7-azido-6-methoxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 101265719
(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,6R,7R,8S,8aR)-7-azido-6-methoxy-2-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 124837440
(2S,4aR,6R,7S,8R,8aR)-7-azido-6-methoxy-2-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 124837438
(2R,4aR,7R,8R,8aS)-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol
CID 11277795
(4aR,6R,7R,8R,8aS)-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol
CID 54384399

Frequently Asked Questions

What is the IUPAC name of 7-azido-2-methyl-6-(2-phenylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The IUPAC name of 7-azido-2-methyl-6-(2-phenylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (CID 59842213) is 7-azido-2-methyl-6-(2-phenylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.
What is the SMILES notation for 7-azido-2-methyl-6-(2-phenylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The canonical SMILES for 7-azido-2-methyl-6-(2-phenylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is CC1OCC2OC(OCCc3ccccc3)C(N=[N+]=[N-])C(O)C2O1.
What is the InChIKey of 7-azido-2-methyl-6-(2-phenylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The InChIKey is SNCUWCIDZMFTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-10-22-9-12-15(23-10)14(20)13(18-19-17)16(24-12)21-8-7-11-5-3-2-4-6-11/h2-6,10,12-16,20H,7-9H2,1H3.
What are the key properties of 7-azido-2-methyl-6-(2-phenylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
7-azido-2-methyl-6-(2-phenylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol has a molecular weight of 335.36 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-azido-2-methyl-6-(2-phenylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is sourced from PubChem (CID 59842213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).