1-[[(2R,4S)-2-[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]piperidine

C18H31NO2 — CID 1378757

IUPAC1-[[(2R,4S)-2-[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]piperidine
SMILESCC1=C[C@H](C)[C@@H]([C@@H]2OC[C@H](CN3CCCCC3)O2)[C@H](C)C1
InChIInChI=1S/C18H31NO2/c1-13-9-14(2)17(15(3)10-13)18-20-12-16(21-18)11-19-7-5-4-6-8-19/h9,14-18H,4-8,10-12H2,1-3H3/t14-,15+,16-,17+,18+/m0/s1
InChIKeyRJXDBTDFBZRPHG-IGKNDFSCSA-N
MW293.45 g/mol
LogP3.45
Rot. Bonds3

About 1-[[(2R,4S)-2-[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]piperidine

1-[[(2R,4S)-2-[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]piperidine (PubChem CID 1378757) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 1-[[(2R,4S)-2-[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]piperidine.

Molecular Properties

Compound Name1-[[(2R,4S)-2-[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]piperidine
PubChem CID1378757
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name1-[[(2R,4S)-2-[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]piperidine
SMILESCC1=C[C@H](C)[C@@H]([C@@H]2OC[C@H](CN3CCCCC3)O2)[C@H](C)C1
InChIInChI=1S/C18H31NO2/c1-13-9-14(2)17(15(3)10-13)18-20-12-16(21-18)11-19-7-5-4-6-8-19/h9,14-18H,4-8,10-12H2,1-3H3/t14-,15+,16-,17+,18+/m0/s1
InChIKeyRJXDBTDFBZRPHG-IGKNDFSCSA-N
XLogP3.45
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[[(2R,4S)-2-[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]piperidine?
The IUPAC name of 1-[[(2R,4S)-2-[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]piperidine (CID 1378757) is 1-[[(2R,4S)-2-[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]piperidine.
What is the SMILES notation for 1-[[(2R,4S)-2-[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]piperidine?
The canonical SMILES for 1-[[(2R,4S)-2-[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]piperidine is CC1=C[C@H](C)[C@@H]([C@@H]2OC[C@H](CN3CCCCC3)O2)[C@H](C)C1.
What is the InChIKey of 1-[[(2R,4S)-2-[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]piperidine?
The InChIKey is RJXDBTDFBZRPHG-IGKNDFSCSA-N. The full InChI is InChI=1S/C18H31NO2/c1-13-9-14(2)17(15(3)10-13)18-20-12-16(21-18)11-19-7-5-4-6-8-19/h9,14-18H,4-8,10-12H2,1-3H3/t14-,15+,16-,17+,18+/m0/s1.
What are the key properties of 1-[[(2R,4S)-2-[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]piperidine?
1-[[(2R,4S)-2-[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]piperidine has a molecular weight of 293.45 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4S)-2-[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]piperidine is sourced from PubChem (CID 1378757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).