[(2R)-2-[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-isothiocyanatoethyl] acetate

C14H19NO7S — CID 101221240

IUPAC[(2R)-2-[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-isothiocyanatoethyl] acetate
SMILESCC(=O)OC[C@@H](N=C=S)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C14H19NO7S/c1-7(16)18-5-9(15-6-23)10-11(19-8(2)17)12-13(20-10)22-14(3,4)21-12/h9-13H,5H2,1-4H3/t9-,10-,11+,12-,13-/m1/s1
InChIKeyPXPYCKPCRPNTSG-UJPOAAIJSA-N
MW345.37 g/mol
LogP0.83
Rot. Bonds5

About [(2R)-2-[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-isothiocyanatoethyl] acetate

[(2R)-2-[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-isothiocyanatoethyl] acetate (PubChem CID 101221240) has the molecular formula C14H19NO7S and a molecular weight of 345.37 g/mol. Its IUPAC name is [(2R)-2-[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-isothiocyanatoethyl] acetate.

Molecular Properties

Compound Name[(2R)-2-[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-isothiocyanatoethyl] acetate
PubChem CID101221240
Molecular FormulaC14H19NO7S
Molecular Weight345.37 g/mol
Exact Mass345.09
IUPAC Name[(2R)-2-[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-isothiocyanatoethyl] acetate
SMILESCC(=O)OC[C@@H](N=C=S)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C14H19NO7S/c1-7(16)18-5-9(15-6-23)10-11(19-8(2)17)12-13(20-10)22-14(3,4)21-12/h9-13H,5H2,1-4H3/t9-,10-,11+,12-,13-/m1/s1
InChIKeyPXPYCKPCRPNTSG-UJPOAAIJSA-N
XLogP0.83
TPSA92.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(2R)-2-[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-isothiocyanatoethyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-2-[(3aR,5S,6R,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] acetate
CID 14077994
[(3aR,5S,6S,6aR)-5-[(1R)-1-amino-2-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 101487207
[(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
[(3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 102508097
[(3aR,5S,6S,6aR)-5-[(1S)-2-[[(2S)-2-[(3aR,5S,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl]disulfanyl]-1-acetyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 10651711
[(3aS,5R,6S,6aS)-5-[(1R)-1-acetyloxy-2-methylsulfonyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 41154415
[(2R)-2-[(3aR,5R,6R,6aR)-6-acetamidooxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate
CID 122699293
[(3aR,5R,6S,6aR)-5-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 102370544
[(3aR,5R,6S,6aR)-5-(1-acetyloxy-2-trityloxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 22696391
[(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate
CID 45050308
[(3aR,5S,6R,6aR)-5-(2-bromoacetyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 51032932
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethyl]oxan-2-yl]methyl acetate
CID 23246868

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-isothiocyanatoethyl] acetate?
The IUPAC name of [(2R)-2-[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-isothiocyanatoethyl] acetate (CID 101221240) is [(2R)-2-[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-isothiocyanatoethyl] acetate.
What is the SMILES notation for [(2R)-2-[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-isothiocyanatoethyl] acetate?
The canonical SMILES for [(2R)-2-[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-isothiocyanatoethyl] acetate is CC(=O)OC[C@@H](N=C=S)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(C)=O.
What is the InChIKey of [(2R)-2-[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-isothiocyanatoethyl] acetate?
The InChIKey is PXPYCKPCRPNTSG-UJPOAAIJSA-N. The full InChI is InChI=1S/C14H19NO7S/c1-7(16)18-5-9(15-6-23)10-11(19-8(2)17)12-13(20-10)22-14(3,4)21-12/h9-13H,5H2,1-4H3/t9-,10-,11+,12-,13-/m1/s1.
What are the key properties of [(2R)-2-[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-isothiocyanatoethyl] acetate?
[(2R)-2-[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-isothiocyanatoethyl] acetate has a molecular weight of 345.37 g/mol, XLogP of 0.83, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-isothiocyanatoethyl] acetate is sourced from PubChem (CID 101221240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).