(2R)-2-[(3aS,4S,6R,6aS)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-azidoethanol

C17H23N3O6 — CID 15417930

IUPAC(2R)-2-[(3aS,4S,6R,6aS)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-azidoethanol
SMILESCOc1ccc(CO[C@H]2O[C@H]([C@@H](CO)N=[N+]=[N-])[C@@H]3OC(C)(C)O[C@H]23)cc1
InChIInChI=1S/C17H23N3O6/c1-17(2)25-14-13(12(8-21)19-20-18)24-16(15(14)26-17)23-9-10-4-6-11(22-3)7-5-10/h4-7,12-16,21H,8-9H2,1-3H3/t12-,13-,14+,15+,16+/m1/s1
InChIKeyRXLJVXSSJAXEPO-OWYFMNJBSA-N
MW365.39 g/mol
LogP2.13
Rot. Bonds7

About (2R)-2-[(3aS,4S,6R,6aS)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-azidoethanol

(2R)-2-[(3aS,4S,6R,6aS)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-azidoethanol (PubChem CID 15417930) has the molecular formula C17H23N3O6 and a molecular weight of 365.39 g/mol. Its IUPAC name is (2R)-2-[(3aS,4S,6R,6aS)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-azidoethanol.

Molecular Properties

Compound Name(2R)-2-[(3aS,4S,6R,6aS)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-azidoethanol
PubChem CID15417930
Molecular FormulaC17H23N3O6
Molecular Weight365.39 g/mol
Exact Mass365.16
IUPAC Name(2R)-2-[(3aS,4S,6R,6aS)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-azidoethanol
SMILESCOc1ccc(CO[C@H]2O[C@H]([C@@H](CO)N=[N+]=[N-])[C@@H]3OC(C)(C)O[C@H]23)cc1
InChIInChI=1S/C17H23N3O6/c1-17(2)25-14-13(12(8-21)19-20-18)24-16(15(14)26-17)23-9-10-4-6-11(22-3)7-5-10/h4-7,12-16,21H,8-9H2,1-3H3/t12-,13-,14+,15+,16+/m1/s1
InChIKeyRXLJVXSSJAXEPO-OWYFMNJBSA-N
XLogP2.13
TPSA115.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(3aS,4S,6S,6aS)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde
CID 10638506
(3R)-4-[(3aS,4S,6S,6aR)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-3-azidobutan-1-ol
CID 102086588
(1S)-1-[(4S,6R)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanol
CID 177392606
(1R,3S,7R,9R)-8-[(4-methoxyphenyl)methoxy]-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 11646597
[(4R,6R)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 59975529
(3aR,5R,6R,6aR)-5-[(1R)-1-azido-2-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 15221396
(1S,6S,9S)-8-[[(4R,5S)-3-azido-6-ethyl-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 59982640
(2R)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanol
CID 10892681
(3aS,6R,6aS)-6-[(1R)-1-azido-2-hydroxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 10243483
(2S)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-azidoacetic acid
CID 101234660
(3aS,5S,6R,6aS)-6-[(4-methoxyphenyl)methoxy]-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11580196
(3aR,5R,6S)-5-[(1R)-4-azido-1-phenylmethoxybutyl]-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 155647498

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3aS,4S,6R,6aS)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-azidoethanol?
The IUPAC name of (2R)-2-[(3aS,4S,6R,6aS)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-azidoethanol (CID 15417930) is (2R)-2-[(3aS,4S,6R,6aS)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-azidoethanol.
What is the SMILES notation for (2R)-2-[(3aS,4S,6R,6aS)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-azidoethanol?
The canonical SMILES for (2R)-2-[(3aS,4S,6R,6aS)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-azidoethanol is COc1ccc(CO[C@H]2O[C@H]([C@@H](CO)N=[N+]=[N-])[C@@H]3OC(C)(C)O[C@H]23)cc1.
What is the InChIKey of (2R)-2-[(3aS,4S,6R,6aS)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-azidoethanol?
The InChIKey is RXLJVXSSJAXEPO-OWYFMNJBSA-N. The full InChI is InChI=1S/C17H23N3O6/c1-17(2)25-14-13(12(8-21)19-20-18)24-16(15(14)26-17)23-9-10-4-6-11(22-3)7-5-10/h4-7,12-16,21H,8-9H2,1-3H3/t12-,13-,14+,15+,16+/m1/s1.
What are the key properties of (2R)-2-[(3aS,4S,6R,6aS)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-azidoethanol?
(2R)-2-[(3aS,4S,6R,6aS)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-azidoethanol has a molecular weight of 365.39 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3aS,4S,6R,6aS)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-azidoethanol is sourced from PubChem (CID 15417930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).