(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

C9H13N3O5 — CID 10243483

IUPAC(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
SMILESCC1(C)O[C@H]2[C@@H]([C@@H](CO)N=[N+]=[N-])OC(=O)[C@H]2O1
InChIInChI=1S/C9H13N3O5/c1-9(2)16-6-5(4(3-13)11-12-10)15-8(14)7(6)17-9/h4-7,13H,3H2,1-2H3/t4-,5-,6+,7+/m1/s1
InChIKeyHPYZZHDXCJFRPN-JWXFUTCRSA-N
MW243.22 g/mol
LogP0.10
Rot. Bonds3

About (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

(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 (PubChem CID 10243483) has the molecular formula C9H13N3O5 and a molecular weight of 243.22 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10243483
Molecular FormulaC9H13N3O5
Molecular Weight243.22 g/mol
Exact Mass243.09
IUPAC Name(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
SMILESCC1(C)O[C@H]2[C@@H]([C@@H](CO)N=[N+]=[N-])OC(=O)[C@H]2O1
InChIInChI=1S/C9H13N3O5/c1-9(2)16-6-5(4(3-13)11-12-10)15-8(14)7(6)17-9/h4-7,13H,3H2,1-2H3/t4-,5-,6+,7+/m1/s1
InChIKeyHPYZZHDXCJFRPN-JWXFUTCRSA-N
XLogP0.10
TPSA113.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 50.10
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

(3aS,6R,6aS)-6-[(1R)-1-azido-2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 11602892
(3aS,6R,6aS)-6-[(1R)-1-azido-2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 11123689
(6aR)-6-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 58369294
(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
(3aS,6R)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 130425860
(4S,5R,6S)-4-[(1S)-1-azido-2-hydroxyethyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol
CID 72701015
(2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-(2-phenylethyl)-1,3-dioxolan-4-yl]ethanol
CID 91318607
(3aR,6aS)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 102136876
[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 10609479
(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
(6S)-6-ethyl-7-methoxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one
CID 59901822
(3aR,4R,7S,7aR)-4-[(1S)-1,2-dihydroxyethyl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
CID 18647948

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)O[C@H]2[C@@H]([C@@H](CO)N=[N+]=[N-])OC(=O)[C@H]2O1.
What is the InChIKey of (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?
The InChIKey is HPYZZHDXCJFRPN-JWXFUTCRSA-N. The full InChI is InChI=1S/C9H13N3O5/c1-9(2)16-6-5(4(3-13)11-12-10)15-8(14)7(6)17-9/h4-7,13H,3H2,1-2H3/t4-,5-,6+,7+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 243.22 g/mol, XLogP of 0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10243483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).