[4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

C22H31NO3 — CID 3436172

IUPAC[4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
SMILESCC(=O)OCC12COC(c3ccc(N(C)C)cc3)C(C(C)=CC1C)C2C
InChIInChI=1S/C22H31NO3/c1-14-11-15(2)22(12-25-17(4)24)13-26-21(20(14)16(22)3)18-7-9-19(10-8-18)23(5)6/h7-11,15-16,20-21H,12-13H2,1-6H3
InChIKeyUFMOTNAISQKEDK-UHFFFAOYSA-N
MW357.49 g/mol
LogP4.22
Rot. Bonds4

About [4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

[4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate (PubChem CID 3436172) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is [4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
PubChem CID3436172
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name[4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
SMILESCC(=O)OCC12COC(c3ccc(N(C)C)cc3)C(C(C)=CC1C)C2C
InChIInChI=1S/C22H31NO3/c1-14-11-15(2)22(12-25-17(4)24)13-26-21(20(14)16(22)3)18-7-9-19(10-8-18)23(5)6/h7-11,15-16,20-21H,12-13H2,1-6H3
InChIKeyUFMOTNAISQKEDK-UHFFFAOYSA-N
XLogP4.22
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate?
The IUPAC name of [4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate (CID 3436172) is [4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate.
What is the SMILES notation for [4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate?
The canonical SMILES for [4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate is CC(=O)OCC12COC(c3ccc(N(C)C)cc3)C(C(C)=CC1C)C2C.
What is the InChIKey of [4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate?
The InChIKey is UFMOTNAISQKEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3/c1-14-11-15(2)22(12-25-17(4)24)13-26-21(20(14)16(22)3)18-7-9-19(10-8-18)23(5)6/h7-11,15-16,20-21H,12-13H2,1-6H3.
What are the key properties of [4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate?
[4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate has a molecular weight of 357.49 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate is sourced from PubChem (CID 3436172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).