2-[(4R,7aS)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]acetonitrile

C11H17NO4 — CID 58253138

IUPAC2-[(4R,7aS)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]acetonitrile
SMILESCO[C@@H]1OC(CC#N)C[C@@H]2OC(C)(C)OC12
InChIInChI=1S/C11H17NO4/c1-11(2)15-8-6-7(4-5-12)14-10(13-3)9(8)16-11/h7-10H,4,6H2,1-3H3/t7?,8-,9?,10+/m0/s1
InChIKeyURVMAKPNVNQTKQ-RVXWLBMTSA-N
MW227.26 g/mol
LogP1.18
Rot. Bonds2

About 2-[(4R,7aS)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]acetonitrile

2-[(4R,7aS)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]acetonitrile (PubChem CID 58253138) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-[(4R,7aS)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]acetonitrile.

Molecular Properties

Compound Name2-[(4R,7aS)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]acetonitrile
PubChem CID58253138
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name2-[(4R,7aS)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]acetonitrile
SMILESCO[C@@H]1OC(CC#N)C[C@@H]2OC(C)(C)OC12
InChIInChI=1S/C11H17NO4/c1-11(2)15-8-6-7(4-5-12)14-10(13-3)9(8)16-11/h7-10H,4,6H2,1-3H3/t7?,8-,9?,10+/m0/s1
InChIKeyURVMAKPNVNQTKQ-RVXWLBMTSA-N
XLogP1.18
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(4R,7aS)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]acetonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,7aS)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]acetonitrile?
The IUPAC name of 2-[(4R,7aS)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]acetonitrile (CID 58253138) is 2-[(4R,7aS)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]acetonitrile.
What is the SMILES notation for 2-[(4R,7aS)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]acetonitrile?
The canonical SMILES for 2-[(4R,7aS)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]acetonitrile is CO[C@@H]1OC(CC#N)C[C@@H]2OC(C)(C)OC12.
What is the InChIKey of 2-[(4R,7aS)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]acetonitrile?
The InChIKey is URVMAKPNVNQTKQ-RVXWLBMTSA-N. The full InChI is InChI=1S/C11H17NO4/c1-11(2)15-8-6-7(4-5-12)14-10(13-3)9(8)16-11/h7-10H,4,6H2,1-3H3/t7?,8-,9?,10+/m0/s1.
What are the key properties of 2-[(4R,7aS)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]acetonitrile?
2-[(4R,7aS)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]acetonitrile has a molecular weight of 227.26 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,7aS)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]acetonitrile is sourced from PubChem (CID 58253138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).