(2E)-2-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetonitrile

C14H19NO5 — CID 10989645

IUPAC(2E)-2-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetonitrile
SMILESCC1(C)O[C@H]2[C@@H]([C@H]3COC(C)(C)O3)O/C(=C/C#N)[C@H]2O1
InChIInChI=1S/C14H19NO5/c1-13(2)16-7-9(18-13)10-12-11(8(17-10)5-6-15)19-14(3,4)20-12/h5,9-12H,7H2,1-4H3/b8-5+/t9-,10-,11-,12+/m1/s1
InChIKeyMUOBUNJXJJKJDP-GSKBHOGQSA-N
MW281.31 g/mol
LogP1.46
Rot. Bonds1

About (2E)-2-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetonitrile

(2E)-2-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetonitrile (PubChem CID 10989645) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is (2E)-2-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetonitrile.

Molecular Properties

Compound Name(2E)-2-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetonitrile
PubChem CID10989645
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name(2E)-2-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetonitrile
SMILESCC1(C)O[C@H]2[C@@H]([C@H]3COC(C)(C)O3)O/C(=C/C#N)[C@H]2O1
InChIInChI=1S/C14H19NO5/c1-13(2)16-7-9(18-13)10-12-11(8(17-10)5-6-15)19-14(3,4)20-12/h5,9-12H,7H2,1-4H3/b8-5+/t9-,10-,11-,12+/m1/s1
InChIKeyMUOBUNJXJJKJDP-GSKBHOGQSA-N
XLogP1.46
TPSA69.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2E)-2-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetonitrile?
The IUPAC name of (2E)-2-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetonitrile (CID 10989645) is (2E)-2-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetonitrile.
What is the SMILES notation for (2E)-2-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetonitrile?
The canonical SMILES for (2E)-2-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetonitrile is CC1(C)O[C@H]2[C@@H]([C@H]3COC(C)(C)O3)O/C(=C/C#N)[C@H]2O1.
What is the InChIKey of (2E)-2-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetonitrile?
The InChIKey is MUOBUNJXJJKJDP-GSKBHOGQSA-N. The full InChI is InChI=1S/C14H19NO5/c1-13(2)16-7-9(18-13)10-12-11(8(17-10)5-6-15)19-14(3,4)20-12/h5,9-12H,7H2,1-4H3/b8-5+/t9-,10-,11-,12+/m1/s1.
What are the key properties of (2E)-2-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetonitrile?
(2E)-2-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetonitrile has a molecular weight of 281.31 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetonitrile is sourced from PubChem (CID 10989645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).