[(1R,4S,5S,8S,9R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl 2-piperidin-1-ium-1-ylacetate

C25H36NO3+ — CID 11872757

IUPAC[(1R,4S,5S,8S,9R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl 2-piperidin-1-ium-1-ylacetate
SMILESCC1=C[C@H](C)[C@]2(COC(=O)C[NH+]3CCCCC3)CO[C@H](c3ccccc3)[C@H]1[C@H]2C
InChIInChI=1S/C25H35NO3/c1-18-14-19(2)25(16-28-22(27)15-26-12-8-5-9-13-26)17-29-24(23(18)20(25)3)21-10-6-4-7-11-21/h4,6-7,10-11,14,19-20,23-24H,5,8-9,12-13,15-17H2,1-3H3/p+1/t19-,20+,23+,24+,25-/m0/s1
InChIKeyHNJMMPWWHNRBHV-IRYUZJHDSA-O
MW398.57 g/mol
LogP3.20
Rot. Bonds5

About [(1R,4S,5S,8S,9R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl 2-piperidin-1-ium-1-ylacetate

[(1R,4S,5S,8S,9R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl 2-piperidin-1-ium-1-ylacetate (PubChem CID 11872757) has the molecular formula C25H36NO3+ and a molecular weight of 398.57 g/mol. Its IUPAC name is [(1R,4S,5S,8S,9R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl 2-piperidin-1-ium-1-ylacetate.

Molecular Properties

Compound Name[(1R,4S,5S,8S,9R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl 2-piperidin-1-ium-1-ylacetate
PubChem CID11872757
Molecular FormulaC25H36NO3+
Molecular Weight398.57 g/mol
Exact Mass398.27
IUPAC Name[(1R,4S,5S,8S,9R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl 2-piperidin-1-ium-1-ylacetate
SMILESCC1=C[C@H](C)[C@]2(COC(=O)C[NH+]3CCCCC3)CO[C@H](c3ccccc3)[C@H]1[C@H]2C
InChIInChI=1S/C25H35NO3/c1-18-14-19(2)25(16-28-22(27)15-26-12-8-5-9-13-26)17-29-24(23(18)20(25)3)21-10-6-4-7-11-21/h4,6-7,10-11,14,19-20,23-24H,5,8-9,12-13,15-17H2,1-3H3/p+1/t19-,20+,23+,24+,25-/m0/s1
InChIKeyHNJMMPWWHNRBHV-IRYUZJHDSA-O
XLogP3.20
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,4S,5S,8S,9R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl 2-piperidin-1-ium-1-ylacetate with MolForge

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Related Compounds

[(1R,4R,5S,8S,9R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl 2-piperidin-1-ylacetate
CID 7076450
[(1R,9S)-4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl benzoate
CID 23734000
[(1S,4S,5R,8R,9S)-4-(4-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
CID 928754
[(1S,4S,5R,8R,9R)-6,8,9-trimethyl-4-(2-propanoyloxyphenyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl propanoate
CID 11874093
[(1R,4S,5S,8R,9R)-4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-propan-2-ylcarbamate
CID 11870655
[(1R,4S,5S,8R,9S)-4-(2-acetyloxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
CID 7076130
[(1R,4S,5S,8R,9R)-4-(1,3-benzodioxol-5-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate
CID 25421375
[(1S,4S,5R,8R,9R)-4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
CID 50903415
[(1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
CID 50897958
[(1R,4R,5R,8R,9R)-6,8,9-trimethyl-4-pyridin-3-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate
CID 124867914
[(1R,9S)-4-(furan-2-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate
CID 18397682
[(1R,4R,5S,8R,9S)-6,8,9-trimethyl-4-(piperidin-1-ylmethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
CID 7074718

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5S,8S,9R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl 2-piperidin-1-ium-1-ylacetate?
The IUPAC name of [(1R,4S,5S,8S,9R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl 2-piperidin-1-ium-1-ylacetate (CID 11872757) is [(1R,4S,5S,8S,9R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl 2-piperidin-1-ium-1-ylacetate.
What is the SMILES notation for [(1R,4S,5S,8S,9R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl 2-piperidin-1-ium-1-ylacetate?
The canonical SMILES for [(1R,4S,5S,8S,9R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl 2-piperidin-1-ium-1-ylacetate is CC1=C[C@H](C)[C@]2(COC(=O)C[NH+]3CCCCC3)CO[C@H](c3ccccc3)[C@H]1[C@H]2C.
What is the InChIKey of [(1R,4S,5S,8S,9R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl 2-piperidin-1-ium-1-ylacetate?
The InChIKey is HNJMMPWWHNRBHV-IRYUZJHDSA-O. The full InChI is InChI=1S/C25H35NO3/c1-18-14-19(2)25(16-28-22(27)15-26-12-8-5-9-13-26)17-29-24(23(18)20(25)3)21-10-6-4-7-11-21/h4,6-7,10-11,14,19-20,23-24H,5,8-9,12-13,15-17H2,1-3H3/p+1/t19-,20+,23+,24+,25-/m0/s1.
What are the key properties of [(1R,4S,5S,8S,9R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl 2-piperidin-1-ium-1-ylacetate?
[(1R,4S,5S,8S,9R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl 2-piperidin-1-ium-1-ylacetate has a molecular weight of 398.57 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5S,8S,9R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl 2-piperidin-1-ium-1-ylacetate is sourced from PubChem (CID 11872757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).