[(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

C20H33NO3 — CID 7074718

IUPAC[(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
SMILESCC(=O)OC[C@]12CO[C@@H](CN3CCCCC3)[C@H](C(C)=C[C@H]1C)[C@@H]2C
InChIInChI=1S/C20H33NO3/c1-14-10-15(2)20(12-23-17(4)22)13-24-18(19(14)16(20)3)11-21-8-6-5-7-9-21/h10,15-16,18-19H,5-9,11-13H2,1-4H3/t15-,16+,18+,19-,20+/m1/s1
InChIKeyDMZHTDDKCJBBRN-QVHQYWGISA-N
MW335.49 g/mol
LogP3.27
Rot. Bonds4

About [(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

[(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 (PubChem CID 7074718) has the molecular formula C20H33NO3 and a molecular weight of 335.49 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID7074718
Molecular FormulaC20H33NO3
Molecular Weight335.49 g/mol
Exact Mass335.25
IUPAC Name[(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
SMILESCC(=O)OC[C@]12CO[C@@H](CN3CCCCC3)[C@H](C(C)=C[C@H]1C)[C@@H]2C
InChIInChI=1S/C20H33NO3/c1-14-10-15(2)20(12-23-17(4)22)13-24-18(19(14)16(20)3)11-21-8-6-5-7-9-21/h10,15-16,18-19H,5-9,11-13H2,1-4H3/t15-,16+,18+,19-,20+/m1/s1
InChIKeyDMZHTDDKCJBBRN-QVHQYWGISA-N
XLogP3.27
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@]12CO[C@@H](CN3CCCCC3)[C@H](C(C)=C[C@H]1C)[C@@H]2C.
What is the InChIKey of [(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?
The InChIKey is DMZHTDDKCJBBRN-QVHQYWGISA-N. The full InChI is InChI=1S/C20H33NO3/c1-14-10-15(2)20(12-23-17(4)22)13-24-18(19(14)16(20)3)11-21-8-6-5-7-9-21/h10,15-16,18-19H,5-9,11-13H2,1-4H3/t15-,16+,18+,19-,20+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 335.49 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 7074718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).