[(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

C25H35NO3 — CID 7076450

IUPAC[(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
SMILESCC1=C[C@H](C)[C@]2(COC(=O)CN3CCCCC3)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/t19-,20+,23+,24-,25-/m0/s1
InChIKeyHNJMMPWWHNRBHV-MAOFURFTSA-N
MW397.56 g/mol
LogP4.62
Rot. Bonds5

About [(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

[(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 (PubChem CID 7076450) has the molecular formula C25H35NO3 and a molecular weight of 397.56 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID7076450
Molecular FormulaC25H35NO3
Molecular Weight397.56 g/mol
Exact Mass397.26
IUPAC Name[(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
SMILESCC1=C[C@H](C)[C@]2(COC(=O)CN3CCCCC3)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/t19-,20+,23+,24-,25-/m0/s1
InChIKeyHNJMMPWWHNRBHV-MAOFURFTSA-N
XLogP4.62
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(1R,9S)-4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl benzoate
CID 23734000
[(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
[(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,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,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
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1=C[C@H](C)[C@]2(COC(=O)CN3CCCCC3)CO[C@@H](c3ccccc3)[C@H]1[C@H]2C.
What is the InChIKey of [(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?
The InChIKey is HNJMMPWWHNRBHV-MAOFURFTSA-N. 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/t19-,20+,23+,24-,25-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 397.56 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 7076450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).