1-(3-bicyclo[3.1.0]hexanyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone

C17H20O2 — CID 114977102

IUPAC1-(3-bicyclo[3.1.0]hexanyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
SMILESO=C(CC1OCCc2ccccc21)C1CC2CC2C1
InChIInChI=1S/C17H20O2/c18-16(14-8-12-7-13(12)9-14)10-17-15-4-2-1-3-11(15)5-6-19-17/h1-4,12-14,17H,5-10H2
InChIKeyVITNNMLWRVCTSS-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.31
Rot. Bonds3

About 1-(3-bicyclo[3.1.0]hexanyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone

1-(3-bicyclo[3.1.0]hexanyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone (PubChem CID 114977102) has the molecular formula C17H20O2 and a molecular weight of 256.34 g/mol. Its IUPAC name is 1-(3-bicyclo[3.1.0]hexanyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-bicyclo[3.1.0]hexanyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
PubChem CID114977102
Molecular FormulaC17H20O2
Molecular Weight256.34 g/mol
Exact Mass256.15
IUPAC Name1-(3-bicyclo[3.1.0]hexanyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
SMILESO=C(CC1OCCc2ccccc21)C1CC2CC2C1
InChIInChI=1S/C17H20O2/c18-16(14-8-12-7-13(12)9-14)10-17-15-4-2-1-3-11(15)5-6-19-17/h1-4,12-14,17H,5-10H2
InChIKeyVITNNMLWRVCTSS-UHFFFAOYSA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-methylcyclopropyl)ethanone
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1-(4-aminocyclopent-2-en-1-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
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1-(3,4-dihydro-1H-isochromen-1-yl)-4-methylsulfanylbutan-2-one
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1-(3,4-dihydro-1H-isochromen-1-yl)-3,4-dimethylpentan-2-one
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2-(3,4-dihydro-1H-isochromen-1-yl)-1-(thiolan-2-yl)ethanone
CID 80621935
(1S,2R,3S,4S)-3-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 129425010
3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid
CID 23288809
N-(1-amino-2-methylpropan-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide
CID 119524618
2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]acetamide
CID 99107193
1-cyclohexylsulfanyl-3-(3,4-dihydro-1H-isochromen-1-yl)propan-2-one
CID 65139975
1-(5-bromofuran-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 114977069
2-(3,4-dihydro-1H-isochromen-1-yl)-1-pyridazin-4-ylethanone
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Frequently Asked Questions

What is the IUPAC name of 1-(3-bicyclo[3.1.0]hexanyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone?
The IUPAC name of 1-(3-bicyclo[3.1.0]hexanyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone (CID 114977102) is 1-(3-bicyclo[3.1.0]hexanyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone.
What is the SMILES notation for 1-(3-bicyclo[3.1.0]hexanyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone?
The canonical SMILES for 1-(3-bicyclo[3.1.0]hexanyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone is O=C(CC1OCCc2ccccc21)C1CC2CC2C1.
What is the InChIKey of 1-(3-bicyclo[3.1.0]hexanyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone?
The InChIKey is VITNNMLWRVCTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2/c18-16(14-8-12-7-13(12)9-14)10-17-15-4-2-1-3-11(15)5-6-19-17/h1-4,12-14,17H,5-10H2.
What are the key properties of 1-(3-bicyclo[3.1.0]hexanyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone?
1-(3-bicyclo[3.1.0]hexanyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone has a molecular weight of 256.34 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bicyclo[3.1.0]hexanyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone is sourced from PubChem (CID 114977102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).