(3aR,5R,6S,6aR)-5-(azidomethyl)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

C15H19N3O4 — CID 14523410

IUPAC(3aR,5R,6S,6aR)-5-(azidomethyl)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCC1(C)O[C@H]2O[C@H](CN=[N+]=[N-])[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C15H19N3O4/c1-15(2)21-13-12(19-9-10-6-4-3-5-7-10)11(8-17-18-16)20-14(13)22-15/h3-7,11-14H,8-9H2,1-2H3/t11-,12+,13-,14-/m1/s1
InChIKeyZUJKCXSMKKANGG-XJFOESAGSA-N
MW305.33 g/mol
LogP2.76
Rot. Bonds5

About (3aR,5R,6S,6aR)-5-(azidomethyl)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

(3aR,5R,6S,6aR)-5-(azidomethyl)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 14523410) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-5-(azidomethyl)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-5-(azidomethyl)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID14523410
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name(3aR,5R,6S,6aR)-5-(azidomethyl)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCC1(C)O[C@H]2O[C@H](CN=[N+]=[N-])[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C15H19N3O4/c1-15(2)21-13-12(19-9-10-6-4-3-5-7-10)11(8-17-18-16)20-14(13)22-15/h3-7,11-14H,8-9H2,1-2H3/t11-,12+,13-,14-/m1/s1
InChIKeyZUJKCXSMKKANGG-XJFOESAGSA-N
XLogP2.76
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-5-(azidomethyl)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5R,6S,6aR)-5-(azidomethyl)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 14523410) is (3aR,5R,6S,6aR)-5-(azidomethyl)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5R,6S,6aR)-5-(azidomethyl)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5R,6S,6aR)-5-(azidomethyl)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is CC1(C)O[C@H]2O[C@H](CN=[N+]=[N-])[C@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of (3aR,5R,6S,6aR)-5-(azidomethyl)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is ZUJKCXSMKKANGG-XJFOESAGSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-15(2)21-13-12(19-9-10-6-4-3-5-7-10)11(8-17-18-16)20-14(13)22-15/h3-7,11-14H,8-9H2,1-2H3/t11-,12+,13-,14-/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-5-(azidomethyl)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5R,6S,6aR)-5-(azidomethyl)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 305.33 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-5-(azidomethyl)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 14523410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).