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

C20H32N2O7 — CID 102418456

IUPAC1-[(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
SMILESCCCCCC1=NN(C(C)=O)[C@]2(O1)[C@@H]([C@H]1COC(C)(C)O1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C20H32N2O7/c1-7-8-9-10-14-21-22(12(2)23)20(27-14)15(13-11-24-18(3,4)26-13)25-17-16(20)28-19(5,6)29-17/h13,15-17H,7-11H2,1-6H3/t13-,15-,16+,17-,20+/m1/s1
InChIKeyGJKCDISGMMQMEU-RGCXKDKSSA-N
MW412.48 g/mol
LogP2.48
Rot. Bonds5

About 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

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 (PubChem CID 102418456) has the molecular formula C20H32N2O7 and a molecular weight of 412.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID102418456
Molecular FormulaC20H32N2O7
Molecular Weight412.48 g/mol
Exact Mass412.22
IUPAC Name1-[(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
SMILESCCCCCC1=NN(C(C)=O)[C@]2(O1)[C@@H]([C@H]1COC(C)(C)O1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C20H32N2O7/c1-7-8-9-10-14-21-22(12(2)23)20(27-14)15(13-11-24-18(3,4)26-13)25-17-16(20)28-19(5,6)29-17/h13,15-17H,7-11H2,1-6H3/t13-,15-,16+,17-,20+/m1/s1
InChIKeyGJKCDISGMMQMEU-RGCXKDKSSA-N
XLogP2.48
TPSA88.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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

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
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
[(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
(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
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
(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,5R,6R,6aR)-6-[diethoxyphosphoryl(difluoro)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
CID 101217225
[(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] 5-methylhex-2-enoate
CID 67773248
(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
4-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethenyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]butan-1-ol
CID 11046132
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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCC1=NN(C(C)=O)[C@]2(O1)[C@@H]([C@H]1COC(C)(C)O1)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of 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?
The InChIKey is GJKCDISGMMQMEU-RGCXKDKSSA-N. The full InChI is InChI=1S/C20H32N2O7/c1-7-8-9-10-14-21-22(12(2)23)20(27-14)15(13-11-24-18(3,4)26-13)25-17-16(20)28-19(5,6)29-17/h13,15-17H,7-11H2,1-6H3/t13-,15-,16+,17-,20+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 412.48 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102418456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).