1-[(2R,3'aR,5'R,6'aR)-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2',5-trimethylspiro[1,3,4-oxadiazole-2,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-yl]ethanone

C16H24N2O7 — CID 102418452

IUPAC1-[(2R,3'aR,5'R,6'aR)-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2',5-trimethylspiro[1,3,4-oxadiazole-2,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-yl]ethanone
SMILESCC(=O)N1N=C(C)O[C@@]12[C@@H]([C@H]1COC(C)(C)O1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C16H24N2O7/c1-8-17-18(9(2)19)16(22-8)11(10-7-20-14(3,4)23-10)21-13-12(16)24-15(5,6)25-13/h10-13H,7H2,1-6H3/t10-,11-,12+,13-,16-/m1/s1
InChIKeyVVQZRRMQCXWHRJ-GUYIQFIESA-N
MW356.38 g/mol
LogP0.92
Rot. Bonds1

About 1-[(2R,3'aR,5'R,6'aR)-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2',5-trimethylspiro[1,3,4-oxadiazole-2,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-yl]ethanone

1-[(2R,3'aR,5'R,6'aR)-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2',5-trimethylspiro[1,3,4-oxadiazole-2,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-yl]ethanone (PubChem CID 102418452) has the molecular formula C16H24N2O7 and a molecular weight of 356.38 g/mol. Its IUPAC name is 1-[(2R,3'aR,5'R,6'aR)-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2',5-trimethylspiro[1,3,4-oxadiazole-2,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3'aR,5'R,6'aR)-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2',5-trimethylspiro[1,3,4-oxadiazole-2,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-yl]ethanone
PubChem CID102418452
Molecular FormulaC16H24N2O7
Molecular Weight356.38 g/mol
Exact Mass356.16
IUPAC Name1-[(2R,3'aR,5'R,6'aR)-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2',5-trimethylspiro[1,3,4-oxadiazole-2,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-yl]ethanone
SMILESCC(=O)N1N=C(C)O[C@@]12[C@@H]([C@H]1COC(C)(C)O1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C16H24N2O7/c1-8-17-18(9(2)19)16(22-8)11(10-7-20-14(3,4)23-10)21-13-12(16)24-15(5,6)25-13/h10-13H,7H2,1-6H3/t10-,11-,12+,13-,16-/m1/s1
InChIKeyVVQZRRMQCXWHRJ-GUYIQFIESA-N
XLogP0.92
TPSA88.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[(2R,3'aR,5'R,6'aR)-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2',5-trimethylspiro[1,3,4-oxadiazole-2,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-yl]ethanone with MolForge

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Related Compounds

1-[(2S,3'aR,5'R,6'aR)-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethyl-5-pentylspiro[1,3,4-oxadiazole-2,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-yl]ethanone
CID 102418456
N-[(3'aR,5R,5'R,6'aS)-4-acetyl-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[1,3,4-thiadiazole-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-yl]acetamide
CID 101168639
(3aR,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,6-diol;ethane
CID 156870351
5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,2'-oxirane]
CID 85291465
(3aR,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,2'-oxirane]
CID 123900115
(3'aR,5S,5'R,6'aR)-5'-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-ethenyl-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-thione
CID 134864412
[(3aR,5S,6R,6aR)-6-amino-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]methanol
CID 134975146
(3'aR,5S,5'R,6'aR)-5'-(2,2-dimethyl-1,3-dioxolan-4-yl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-thione
CID 134974968
(3'aR,5'R,6R,6'aR)-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2',2'-dimethylspiro[2H-pyran-6,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5-one
CID 100957797
5-(2,2-dimethyl-1,3-dioxolan-4-yl)-N',6-dihydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboximidamide
CID 50990445
(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-prop-2-ynyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
CID 102001560
2-[[(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]acetic acid
CID 134918245

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3'aR,5'R,6'aR)-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2',5-trimethylspiro[1,3,4-oxadiazole-2,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-yl]ethanone?
The IUPAC name of 1-[(2R,3'aR,5'R,6'aR)-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2',5-trimethylspiro[1,3,4-oxadiazole-2,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-yl]ethanone (CID 102418452) is 1-[(2R,3'aR,5'R,6'aR)-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2',5-trimethylspiro[1,3,4-oxadiazole-2,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-yl]ethanone.
What is the SMILES notation for 1-[(2R,3'aR,5'R,6'aR)-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2',5-trimethylspiro[1,3,4-oxadiazole-2,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-yl]ethanone?
The canonical SMILES for 1-[(2R,3'aR,5'R,6'aR)-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2',5-trimethylspiro[1,3,4-oxadiazole-2,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-yl]ethanone is CC(=O)N1N=C(C)O[C@@]12[C@@H]([C@H]1COC(C)(C)O1)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of 1-[(2R,3'aR,5'R,6'aR)-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2',5-trimethylspiro[1,3,4-oxadiazole-2,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-yl]ethanone?
The InChIKey is VVQZRRMQCXWHRJ-GUYIQFIESA-N. The full InChI is InChI=1S/C16H24N2O7/c1-8-17-18(9(2)19)16(22-8)11(10-7-20-14(3,4)23-10)21-13-12(16)24-15(5,6)25-13/h10-13H,7H2,1-6H3/t10-,11-,12+,13-,16-/m1/s1.
What are the key properties of 1-[(2R,3'aR,5'R,6'aR)-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2',5-trimethylspiro[1,3,4-oxadiazole-2,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-yl]ethanone?
1-[(2R,3'aR,5'R,6'aR)-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2',5-trimethylspiro[1,3,4-oxadiazole-2,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-yl]ethanone has a molecular weight of 356.38 g/mol, XLogP of 0.92, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3'aR,5'R,6'aR)-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2',5-trimethylspiro[1,3,4-oxadiazole-2,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-yl]ethanone is sourced from PubChem (CID 102418452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).