2-[[(3aR,6aR)-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl]prop-2-enenitrile

C11H15NO4 — CID 134997983

IUPAC2-[[(3aR,6aR)-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl]prop-2-enenitrile
SMILESC=C(C#N)CC1(O)OC[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C11H15NO4/c1-7(5-12)4-11(13)9-8(6-14-11)15-10(2,3)16-9/h8-9,13H,1,4,6H2,2-3H3/t8-,9-,11?/m1/s1
InChIKeyBSUWPLXBOFDQOA-RUZZIDMASA-N
MW225.24 g/mol
LogP0.70
Rot. Bonds2

About 2-[[(3aR,6aR)-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl]prop-2-enenitrile

2-[[(3aR,6aR)-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl]prop-2-enenitrile (PubChem CID 134997983) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 2-[[(3aR,6aR)-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[[(3aR,6aR)-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl]prop-2-enenitrile
PubChem CID134997983
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name2-[[(3aR,6aR)-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl]prop-2-enenitrile
SMILESC=C(C#N)CC1(O)OC[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C11H15NO4/c1-7(5-12)4-11(13)9-8(6-14-11)15-10(2,3)16-9/h8-9,13H,1,4,6H2,2-3H3/t8-,9-,11?/m1/s1
InChIKeyBSUWPLXBOFDQOA-RUZZIDMASA-N
XLogP0.70
TPSA71.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[(3aR,6aR)-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl]prop-2-enenitrile 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,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methanol
CID 131201511
[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 175677124
(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,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
(3aR,4S,6aR)-4-fluoro-4-[(S)-fluoro(methoxy)methyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
CID 101117701
2-[(3aS,6aR)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile
CID 102228590
(3aS,7R,7aS)-7-hydroxy-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one
CID 102026058
[(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
[(1R,2R,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol
CID 12671322
3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methyloxirane-2-carbaldehyde
CID 130035501
(2R,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol
CID 160933519
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

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,6aR)-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl]prop-2-enenitrile?
The IUPAC name of 2-[[(3aR,6aR)-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl]prop-2-enenitrile (CID 134997983) is 2-[[(3aR,6aR)-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl]prop-2-enenitrile.
What is the SMILES notation for 2-[[(3aR,6aR)-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl]prop-2-enenitrile?
The canonical SMILES for 2-[[(3aR,6aR)-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl]prop-2-enenitrile is C=C(C#N)CC1(O)OC[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of 2-[[(3aR,6aR)-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl]prop-2-enenitrile?
The InChIKey is BSUWPLXBOFDQOA-RUZZIDMASA-N. The full InChI is InChI=1S/C11H15NO4/c1-7(5-12)4-11(13)9-8(6-14-11)15-10(2,3)16-9/h8-9,13H,1,4,6H2,2-3H3/t8-,9-,11?/m1/s1.
What are the key properties of 2-[[(3aR,6aR)-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl]prop-2-enenitrile?
2-[[(3aR,6aR)-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl]prop-2-enenitrile has a molecular weight of 225.24 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,6aR)-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl]prop-2-enenitrile is sourced from PubChem (CID 134997983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).