[(1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

C22H30O3 — CID 50897958

IUPAC[(1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@]12CO[C@@H](CCc3ccccc3)[C@@H](C(C)=C[C@@H]1C)[C@H]2C
InChIInChI=1S/C22H30O3/c1-15-12-16(2)22(13-24-18(4)23)14-25-20(21(15)17(22)3)11-10-19-8-6-5-7-9-19/h5-9,12,16-17,20-21H,10-11,13-14H2,1-4H3/t16-,17+,20-,21-,22-/m0/s1
InChIKeyFVFIDPRIGRPKRH-OHJZQYHNSA-N
MW342.48 g/mol
LogP4.42
Rot. Bonds5

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

[(1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate (PubChem CID 50897958) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is [(1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
PubChem CID50897958
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name[(1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@]12CO[C@@H](CCc3ccccc3)[C@@H](C(C)=C[C@@H]1C)[C@H]2C
InChIInChI=1S/C22H30O3/c1-15-12-16(2)22(13-24-18(4)23)14-25-20(21(15)17(22)3)11-10-19-8-6-5-7-9-19/h5-9,12,16-17,20-21H,10-11,13-14H2,1-4H3/t16-,17+,20-,21-,22-/m0/s1
InChIKeyFVFIDPRIGRPKRH-OHJZQYHNSA-N
XLogP4.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.42
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 [(1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate?
The IUPAC name of [(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) is [(1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate.
What is the SMILES notation for [(1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate?
The canonical SMILES for [(1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate is CC(=O)OC[C@]12CO[C@@H](CCc3ccccc3)[C@@H](C(C)=C[C@@H]1C)[C@H]2C.
What is the InChIKey of [(1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate?
The InChIKey is FVFIDPRIGRPKRH-OHJZQYHNSA-N. The full InChI is InChI=1S/C22H30O3/c1-15-12-16(2)22(13-24-18(4)23)14-25-20(21(15)17(22)3)11-10-19-8-6-5-7-9-19/h5-9,12,16-17,20-21H,10-11,13-14H2,1-4H3/t16-,17+,20-,21-,22-/m0/s1.
What are the key properties of [(1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate?
[(1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate has a molecular weight of 342.48 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate is sourced from PubChem (CID 50897958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).