[5-(2-azido-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate

C10H17N3O7S — CID 4531301

IUPAC[5-(2-azido-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate
SMILESCC1(C)OC2OC(C(O)CN=[N+]=[N-])C(OS(C)(=O)=O)C2O1
InChIInChI=1S/C10H17N3O7S/c1-10(2)18-8-7(20-21(3,15)16)6(17-9(8)19-10)5(14)4-12-13-11/h5-9,14H,4H2,1-3H3
InChIKeyWWRCWVGOKPRINQ-UHFFFAOYSA-N
MW323.33 g/mol
LogP-0.12
Rot. Bonds5

About [5-(2-azido-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate

[5-(2-azido-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate (PubChem CID 4531301) has the molecular formula C10H17N3O7S and a molecular weight of 323.33 g/mol. Its IUPAC name is [5-(2-azido-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate.

Molecular Properties

Compound Name[5-(2-azido-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate
PubChem CID4531301
Molecular FormulaC10H17N3O7S
Molecular Weight323.33 g/mol
Exact Mass323.08
IUPAC Name[5-(2-azido-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate
SMILESCC1(C)OC2OC(C(O)CN=[N+]=[N-])C(OS(C)(=O)=O)C2O1
InChIInChI=1S/C10H17N3O7S/c1-10(2)18-8-7(20-21(3,15)16)6(17-9(8)19-10)5(14)4-12-13-11/h5-9,14H,4H2,1-3H3
InChIKeyWWRCWVGOKPRINQ-UHFFFAOYSA-N
XLogP-0.12
TPSA140.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(3aR,5R,6S,6aR)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate
CID 24903503
(3aR,5R,6S,6aR)-5-[(1S)-2-azido-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 14135311
[(1R)-1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethyl] trifluoromethanesulfonate
CID 101220624
[(2R)-2-[(3aR,5S,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 102501624
(1R)-2-azido-1-[(4R,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 10467822
(1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol
CID 91009900
(4S)-4-[(4R,5R)-5-[(1R)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one
CID 160625319
S-[[(3aR,5S,6S,6aR)-2,2-dimethyl-6-methylsulfonyloxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl] ethanethioate
CID 11709627
(1R)-1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methoxyethanol
CID 54436212
(3aR,5R,6S,6aR)-5-(azidomethyl)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 14954314
(1R)-1-[(3aS,6aS)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 45050068
[(3aS,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 124895572

Frequently Asked Questions

What is the IUPAC name of [5-(2-azido-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate?
The IUPAC name of [5-(2-azido-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate (CID 4531301) is [5-(2-azido-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate.
What is the SMILES notation for [5-(2-azido-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate?
The canonical SMILES for [5-(2-azido-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate is CC1(C)OC2OC(C(O)CN=[N+]=[N-])C(OS(C)(=O)=O)C2O1.
What is the InChIKey of [5-(2-azido-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate?
The InChIKey is WWRCWVGOKPRINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O7S/c1-10(2)18-8-7(20-21(3,15)16)6(17-9(8)19-10)5(14)4-12-13-11/h5-9,14H,4H2,1-3H3.
What are the key properties of [5-(2-azido-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate?
[5-(2-azido-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate has a molecular weight of 323.33 g/mol, XLogP of -0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-azido-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate is sourced from PubChem (CID 4531301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).