1-[(1S,2R,9R,10R,13S,14S)-6-pentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6-trienyl]ethanone

C16H16O — CID 98163763

IUPAC1-[(1S,2R,9R,10R,13S,14S)-6-pentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6-trienyl]ethanone
SMILESCC(=O)c1ccc2c(c1)[C@@H]1[C@@H]3CC[C@@H]3[C@@H]3[C@@H]2[C@@H]13
InChIInChI=1S/C16H16O/c1-7(17)8-2-3-11-12(6-8)13-9-4-5-10(9)14-15(11)16(13)14/h2-3,6,9-10,13-16H,4-5H2,1H3/t9-,10+,13+,14-,15-,16+/m1/s1
InChIKeyRIZPIOIQESKPGJ-LBSJXABJSA-N
MW224.30 g/mol
LogP3.36
Rot. Bonds1

About 1-[(1S,2R,9R,10R,13S,14S)-6-pentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6-trienyl]ethanone

1-[(1S,2R,9R,10R,13S,14S)-6-pentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6-trienyl]ethanone (PubChem CID 98163763) has the molecular formula C16H16O and a molecular weight of 224.30 g/mol. Its IUPAC name is 1-[(1S,2R,9R,10R,13S,14S)-6-pentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6-trienyl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R,9R,10R,13S,14S)-6-pentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6-trienyl]ethanone
PubChem CID98163763
Molecular FormulaC16H16O
Molecular Weight224.30 g/mol
Exact Mass224.12
IUPAC Name1-[(1S,2R,9R,10R,13S,14S)-6-pentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6-trienyl]ethanone
SMILESCC(=O)c1ccc2c(c1)[C@@H]1[C@@H]3CC[C@@H]3[C@@H]3[C@@H]2[C@@H]13
InChIInChI=1S/C16H16O/c1-7(17)8-2-3-11-12(6-8)13-9-4-5-10(9)14-15(11)16(13)14/h2-3,6,9-10,13-16H,4-5H2,1H3/t9-,10+,13+,14-,15-,16+/m1/s1
InChIKeyRIZPIOIQESKPGJ-LBSJXABJSA-N
XLogP3.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cycloheptane_2', 'substructure': 'N/A'}

Analyze 1-[(1S,2R,9R,10R,13S,14S)-6-pentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6-trienyl]ethanone with MolForge

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Related Compounds

1-(6-pentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6-trienyl)ethanone
CID 90482478
1-(5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 58246497
1-[(5S)-5-amino-5,6,7,8-tetrahydronaphthalen-2-yl]ethanone
CID 130615296
1-(10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-4-yl)ethanone
CID 11424461
1-(3-amino-2,3-dihydro-1H-inden-5-yl)ethanone
CID 90845496
(5-acetyl-2,3-dihydro-1H-inden-1-yl) acetate
CID 66584298
carbon dioxide;ethane;1-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)ethanone
CID 143343093
1-(4-cyclohexyl-3-hydroxyphenyl)ethanone
CID 53423517
1-(8-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 58246462
1-(5-aminonaphthalen-2-yl)ethanone
CID 115016880
1-(3-propan-2-yl-2,3-dihydro-1H-inden-5-yl)ethanone
CID 72607705
1-(3-cyclopentyl-4-methoxyphenyl)ethanone
CID 84683848

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,9R,10R,13S,14S)-6-pentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6-trienyl]ethanone?
The IUPAC name of 1-[(1S,2R,9R,10R,13S,14S)-6-pentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6-trienyl]ethanone (CID 98163763) is 1-[(1S,2R,9R,10R,13S,14S)-6-pentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6-trienyl]ethanone.
What is the SMILES notation for 1-[(1S,2R,9R,10R,13S,14S)-6-pentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6-trienyl]ethanone?
The canonical SMILES for 1-[(1S,2R,9R,10R,13S,14S)-6-pentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6-trienyl]ethanone is CC(=O)c1ccc2c(c1)[C@@H]1[C@@H]3CC[C@@H]3[C@@H]3[C@@H]2[C@@H]13.
What is the InChIKey of 1-[(1S,2R,9R,10R,13S,14S)-6-pentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6-trienyl]ethanone?
The InChIKey is RIZPIOIQESKPGJ-LBSJXABJSA-N. The full InChI is InChI=1S/C16H16O/c1-7(17)8-2-3-11-12(6-8)13-9-4-5-10(9)14-15(11)16(13)14/h2-3,6,9-10,13-16H,4-5H2,1H3/t9-,10+,13+,14-,15-,16+/m1/s1.
What are the key properties of 1-[(1S,2R,9R,10R,13S,14S)-6-pentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6-trienyl]ethanone?
1-[(1S,2R,9R,10R,13S,14S)-6-pentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6-trienyl]ethanone has a molecular weight of 224.30 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,9R,10R,13S,14S)-6-pentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6-trienyl]ethanone is sourced from PubChem (CID 98163763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).