(4aR,5S)-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile

C13H17NO3 — CID 101078023

IUPAC(4aR,5S)-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile
SMILESCO[C@H]1C=CCC2OC(C)(C)CC(=O)[C@]21C#N
InChIInChI=1S/C13H17NO3/c1-12(2)7-9(15)13(8-14)10(16-3)5-4-6-11(13)17-12/h4-5,10-11H,6-7H2,1-3H3/t10-,11?,13-/m0/s1
InChIKeyMZDHYMPSFIHMMM-BJEKPXQXSA-N
MW235.28 g/mol
LogP1.61
Rot. Bonds1

About (4aR,5S)-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile

(4aR,5S)-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile (PubChem CID 101078023) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (4aR,5S)-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile.

Molecular Properties

Compound Name(4aR,5S)-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile
PubChem CID101078023
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(4aR,5S)-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile
SMILESCO[C@H]1C=CCC2OC(C)(C)CC(=O)[C@]21C#N
InChIInChI=1S/C13H17NO3/c1-12(2)7-9(15)13(8-14)10(16-3)5-4-6-11(13)17-12/h4-5,10-11H,6-7H2,1-3H3/t10-,11?,13-/m0/s1
InChIKeyMZDHYMPSFIHMMM-BJEKPXQXSA-N
XLogP1.61
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aR,5S)-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile 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 (4aR,5S)-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile?
The IUPAC name of (4aR,5S)-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile (CID 101078023) is (4aR,5S)-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile.
What is the SMILES notation for (4aR,5S)-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile?
The canonical SMILES for (4aR,5S)-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile is CO[C@H]1C=CCC2OC(C)(C)CC(=O)[C@]21C#N.
What is the InChIKey of (4aR,5S)-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile?
The InChIKey is MZDHYMPSFIHMMM-BJEKPXQXSA-N. The full InChI is InChI=1S/C13H17NO3/c1-12(2)7-9(15)13(8-14)10(16-3)5-4-6-11(13)17-12/h4-5,10-11H,6-7H2,1-3H3/t10-,11?,13-/m0/s1.
What are the key properties of (4aR,5S)-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile?
(4aR,5S)-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile has a molecular weight of 235.28 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S)-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carbonitrile is sourced from PubChem (CID 101078023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).