2-[(5aS,9aR)-4-methoxy-7-oxo-5a,6,8,9-tetrahydrodibenzofuran-9a-yl]acetonitrile

C15H15NO3 — CID 11107980

IUPAC2-[(5aS,9aR)-4-methoxy-7-oxo-5a,6,8,9-tetrahydrodibenzofuran-9a-yl]acetonitrile
SMILESCOc1cccc2c1O[C@H]1CC(=O)CC[C@@]21CC#N
InChIInChI=1S/C15H15NO3/c1-18-12-4-2-3-11-14(12)19-13-9-10(17)5-6-15(11,13)7-8-16/h2-4,13H,5-7,9H2,1H3/t13-,15+/m0/s1
InChIKeyWAMJGAXQAODRRU-DZGCQCFKSA-N
MW257.29 g/mol
LogP2.36
Rot. Bonds2

About 2-[(5aS,9aR)-4-methoxy-7-oxo-5a,6,8,9-tetrahydrodibenzofuran-9a-yl]acetonitrile

2-[(5aS,9aR)-4-methoxy-7-oxo-5a,6,8,9-tetrahydrodibenzofuran-9a-yl]acetonitrile (PubChem CID 11107980) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-[(5aS,9aR)-4-methoxy-7-oxo-5a,6,8,9-tetrahydrodibenzofuran-9a-yl]acetonitrile.

Molecular Properties

Compound Name2-[(5aS,9aR)-4-methoxy-7-oxo-5a,6,8,9-tetrahydrodibenzofuran-9a-yl]acetonitrile
PubChem CID11107980
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name2-[(5aS,9aR)-4-methoxy-7-oxo-5a,6,8,9-tetrahydrodibenzofuran-9a-yl]acetonitrile
SMILESCOc1cccc2c1O[C@H]1CC(=O)CC[C@@]21CC#N
InChIInChI=1S/C15H15NO3/c1-18-12-4-2-3-11-14(12)19-13-9-10(17)5-6-15(11,13)7-8-16/h2-4,13H,5-7,9H2,1H3/t13-,15+/m0/s1
InChIKeyWAMJGAXQAODRRU-DZGCQCFKSA-N
XLogP2.36
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(5aS,9aR)-4-methoxy-7-oxo-5a,6,8,9-tetrahydrodibenzofuran-9a-yl]acetonitrile with MolForge

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Related Compounds

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ethyl (1R,12S)-9-methoxy-14-oxo-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-triene-4-carboxylate
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2-(1-formyl-4-methoxy-6,7-dihydro-5aH-dibenzofuran-9a-yl)acetonitrile
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(4aS,9bS)-9b-methanidyl-6-methoxy-4,4a-dihydro-3H-dibenzofuran;yttrium
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(5R,13R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one
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8-methoxy-4-oxo-2,3-dihydrochromene-2-carboxylic acid
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(1S,12R)-7-bromo-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-triene-5,14-dione
CID 639476
3-(2,6-dimethoxyphenyl)cyclopentan-1-one
CID 112705599
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Frequently Asked Questions

What is the IUPAC name of 2-[(5aS,9aR)-4-methoxy-7-oxo-5a,6,8,9-tetrahydrodibenzofuran-9a-yl]acetonitrile?
The IUPAC name of 2-[(5aS,9aR)-4-methoxy-7-oxo-5a,6,8,9-tetrahydrodibenzofuran-9a-yl]acetonitrile (CID 11107980) is 2-[(5aS,9aR)-4-methoxy-7-oxo-5a,6,8,9-tetrahydrodibenzofuran-9a-yl]acetonitrile.
What is the SMILES notation for 2-[(5aS,9aR)-4-methoxy-7-oxo-5a,6,8,9-tetrahydrodibenzofuran-9a-yl]acetonitrile?
The canonical SMILES for 2-[(5aS,9aR)-4-methoxy-7-oxo-5a,6,8,9-tetrahydrodibenzofuran-9a-yl]acetonitrile is COc1cccc2c1O[C@H]1CC(=O)CC[C@@]21CC#N.
What is the InChIKey of 2-[(5aS,9aR)-4-methoxy-7-oxo-5a,6,8,9-tetrahydrodibenzofuran-9a-yl]acetonitrile?
The InChIKey is WAMJGAXQAODRRU-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H15NO3/c1-18-12-4-2-3-11-14(12)19-13-9-10(17)5-6-15(11,13)7-8-16/h2-4,13H,5-7,9H2,1H3/t13-,15+/m0/s1.
What are the key properties of 2-[(5aS,9aR)-4-methoxy-7-oxo-5a,6,8,9-tetrahydrodibenzofuran-9a-yl]acetonitrile?
2-[(5aS,9aR)-4-methoxy-7-oxo-5a,6,8,9-tetrahydrodibenzofuran-9a-yl]acetonitrile has a molecular weight of 257.29 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5aS,9aR)-4-methoxy-7-oxo-5a,6,8,9-tetrahydrodibenzofuran-9a-yl]acetonitrile is sourced from PubChem (CID 11107980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).