(1R,3S,4R,5R,7S)-7-(hydroxymethyl)-4-methyl-3-[(E)-2-phenylethenyl]bicyclo[3.2.1]octane-2,6-dione

C18H20O3 — CID 101410966

IUPAC(1R,3S,4R,5R,7S)-7-(hydroxymethyl)-4-methyl-3-[(E)-2-phenylethenyl]bicyclo[3.2.1]octane-2,6-dione
SMILESC[C@H]1[C@H](/C=C/c2ccccc2)C(=O)[C@@H]2C[C@H]1C(=O)[C@@H]2CO
InChIInChI=1S/C18H20O3/c1-11-13(8-7-12-5-3-2-4-6-12)17(20)15-9-14(11)18(21)16(15)10-19/h2-8,11,13-16,19H,9-10H2,1H3/b8-7+/t11-,13-,14+,15+,16+/m0/s1
InChIKeyNKJBIODKJGWFFQ-PMEWQSCGSA-N
MW284.35 g/mol
LogP2.35
Rot. Bonds3

About (1R,3S,4R,5R,7S)-7-(hydroxymethyl)-4-methyl-3-[(E)-2-phenylethenyl]bicyclo[3.2.1]octane-2,6-dione

(1R,3S,4R,5R,7S)-7-(hydroxymethyl)-4-methyl-3-[(E)-2-phenylethenyl]bicyclo[3.2.1]octane-2,6-dione (PubChem CID 101410966) has the molecular formula C18H20O3 and a molecular weight of 284.35 g/mol. Its IUPAC name is (1R,3S,4R,5R,7S)-7-(hydroxymethyl)-4-methyl-3-[(E)-2-phenylethenyl]bicyclo[3.2.1]octane-2,6-dione.

Molecular Properties

Compound Name(1R,3S,4R,5R,7S)-7-(hydroxymethyl)-4-methyl-3-[(E)-2-phenylethenyl]bicyclo[3.2.1]octane-2,6-dione
PubChem CID101410966
Molecular FormulaC18H20O3
Molecular Weight284.35 g/mol
Exact Mass284.14
IUPAC Name(1R,3S,4R,5R,7S)-7-(hydroxymethyl)-4-methyl-3-[(E)-2-phenylethenyl]bicyclo[3.2.1]octane-2,6-dione
SMILESC[C@H]1[C@H](/C=C/c2ccccc2)C(=O)[C@@H]2C[C@H]1C(=O)[C@@H]2CO
InChIInChI=1S/C18H20O3/c1-11-13(8-7-12-5-3-2-4-6-12)17(20)15-9-14(11)18(21)16(15)10-19/h2-8,11,13-16,19H,9-10H2,1H3/b8-7+/t11-,13-,14+,15+,16+/m0/s1
InChIKeyNKJBIODKJGWFFQ-PMEWQSCGSA-N
XLogP2.35
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,3S,4R,5R,7S)-7-(hydroxymethyl)-4-methyl-3-[(E)-2-phenylethenyl]bicyclo[3.2.1]octane-2,6-dione with MolForge

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Related Compounds

1-(2,3-dihydro-1H-inden-1-yl)-3-hydroxy-2-methylpropan-1-one
CID 10845866
1-[(1S,2S,3R)-3-(4-fluorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one
CID 68926413
1-[3-(4-Fluorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one
CID 68926415
1-[(1S,2S,3S)-3-(4-fluorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one
CID 68928816
1-[(1R,2S,3R)-3-(4-fluorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one
CID 68930219
1-[(1R,2S,3S)-3-(4-fluorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one
CID 68932309
1-[(2S,3R)-3-(4-fluorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one
CID 69546405
2-(1-Hydroxy-3-phenylpropyl)-6-methylcyclohexan-1-one
CID 14737831
1-(2,3-dihydro-1H-inden-1-yl)-2-(hydroxymethyl)butan-1-one
CID 85817350
cis-(2S,4S)-2-[(1R)-1-hydroxy-2-oxopropyl]-4-phenylcyclohexan-1-one
CID 135025232
(6R,7R)-5-hydroxy-8-oxo-7-phenylbicyclo[3.2.1]octane-6-carbaldehyde
CID 135030324
(1R,3R,4S,5S)-4-hydroxy-3-methyl-1-phenylbicyclo[3.2.1]octan-8-one
CID 138980990

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,5R,7S)-7-(hydroxymethyl)-4-methyl-3-[(E)-2-phenylethenyl]bicyclo[3.2.1]octane-2,6-dione?
The IUPAC name of (1R,3S,4R,5R,7S)-7-(hydroxymethyl)-4-methyl-3-[(E)-2-phenylethenyl]bicyclo[3.2.1]octane-2,6-dione (CID 101410966) is (1R,3S,4R,5R,7S)-7-(hydroxymethyl)-4-methyl-3-[(E)-2-phenylethenyl]bicyclo[3.2.1]octane-2,6-dione.
What is the SMILES notation for (1R,3S,4R,5R,7S)-7-(hydroxymethyl)-4-methyl-3-[(E)-2-phenylethenyl]bicyclo[3.2.1]octane-2,6-dione?
The canonical SMILES for (1R,3S,4R,5R,7S)-7-(hydroxymethyl)-4-methyl-3-[(E)-2-phenylethenyl]bicyclo[3.2.1]octane-2,6-dione is C[C@H]1[C@H](/C=C/c2ccccc2)C(=O)[C@@H]2C[C@H]1C(=O)[C@@H]2CO.
What is the InChIKey of (1R,3S,4R,5R,7S)-7-(hydroxymethyl)-4-methyl-3-[(E)-2-phenylethenyl]bicyclo[3.2.1]octane-2,6-dione?
The InChIKey is NKJBIODKJGWFFQ-PMEWQSCGSA-N. The full InChI is InChI=1S/C18H20O3/c1-11-13(8-7-12-5-3-2-4-6-12)17(20)15-9-14(11)18(21)16(15)10-19/h2-8,11,13-16,19H,9-10H2,1H3/b8-7+/t11-,13-,14+,15+,16+/m0/s1.
What are the key properties of (1R,3S,4R,5R,7S)-7-(hydroxymethyl)-4-methyl-3-[(E)-2-phenylethenyl]bicyclo[3.2.1]octane-2,6-dione?
(1R,3S,4R,5R,7S)-7-(hydroxymethyl)-4-methyl-3-[(E)-2-phenylethenyl]bicyclo[3.2.1]octane-2,6-dione has a molecular weight of 284.35 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,5R,7S)-7-(hydroxymethyl)-4-methyl-3-[(E)-2-phenylethenyl]bicyclo[3.2.1]octane-2,6-dione is sourced from PubChem (CID 101410966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).