[(1R,6R,9S)-9-(2-hydroxyethyl)-2,2,6-trimethyl-7-bicyclo[4.2.1]non-7-enyl]methyl acetate

C17H28O3 — CID 139588089

IUPAC[(1R,6R,9S)-9-(2-hydroxyethyl)-2,2,6-trimethyl-7-bicyclo[4.2.1]non-7-enyl]methyl acetate
SMILESCC(=O)OCC1=C[C@@H]2[C@H](CCO)[C@@]1(C)CCCC2(C)C
InChIInChI=1S/C17H28O3/c1-12(19)20-11-13-10-15-14(6-9-18)17(13,4)8-5-7-16(15,2)3/h10,14-15,18H,5-9,11H2,1-4H3/t14-,15+,17-/m0/s1
InChIKeyLLLYJWVDWHLDLK-UXLLHSPISA-N
MW280.41 g/mol
LogP3.32
Rot. Bonds4

About [(1R,6R,9S)-9-(2-hydroxyethyl)-2,2,6-trimethyl-7-bicyclo[4.2.1]non-7-enyl]methyl acetate

[(1R,6R,9S)-9-(2-hydroxyethyl)-2,2,6-trimethyl-7-bicyclo[4.2.1]non-7-enyl]methyl acetate (PubChem CID 139588089) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is [(1R,6R,9S)-9-(2-hydroxyethyl)-2,2,6-trimethyl-7-bicyclo[4.2.1]non-7-enyl]methyl acetate.

Molecular Properties

Compound Name[(1R,6R,9S)-9-(2-hydroxyethyl)-2,2,6-trimethyl-7-bicyclo[4.2.1]non-7-enyl]methyl acetate
PubChem CID139588089
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name[(1R,6R,9S)-9-(2-hydroxyethyl)-2,2,6-trimethyl-7-bicyclo[4.2.1]non-7-enyl]methyl acetate
SMILESCC(=O)OCC1=C[C@@H]2[C@H](CCO)[C@@]1(C)CCCC2(C)C
InChIInChI=1S/C17H28O3/c1-12(19)20-11-13-10-15-14(6-9-18)17(13,4)8-5-7-16(15,2)3/h10,14-15,18H,5-9,11H2,1-4H3/t14-,15+,17-/m0/s1
InChIKeyLLLYJWVDWHLDLK-UXLLHSPISA-N
XLogP3.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.32
H-Bond Donors ≤ 51
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,6R,9S)-9-(2-hydroxyethyl)-2,2,6-trimethyl-7-bicyclo[4.2.1]non-7-enyl]methyl acetate?
The IUPAC name of [(1R,6R,9S)-9-(2-hydroxyethyl)-2,2,6-trimethyl-7-bicyclo[4.2.1]non-7-enyl]methyl acetate (CID 139588089) is [(1R,6R,9S)-9-(2-hydroxyethyl)-2,2,6-trimethyl-7-bicyclo[4.2.1]non-7-enyl]methyl acetate.
What is the SMILES notation for [(1R,6R,9S)-9-(2-hydroxyethyl)-2,2,6-trimethyl-7-bicyclo[4.2.1]non-7-enyl]methyl acetate?
The canonical SMILES for [(1R,6R,9S)-9-(2-hydroxyethyl)-2,2,6-trimethyl-7-bicyclo[4.2.1]non-7-enyl]methyl acetate is CC(=O)OCC1=C[C@@H]2[C@H](CCO)[C@@]1(C)CCCC2(C)C.
What is the InChIKey of [(1R,6R,9S)-9-(2-hydroxyethyl)-2,2,6-trimethyl-7-bicyclo[4.2.1]non-7-enyl]methyl acetate?
The InChIKey is LLLYJWVDWHLDLK-UXLLHSPISA-N. The full InChI is InChI=1S/C17H28O3/c1-12(19)20-11-13-10-15-14(6-9-18)17(13,4)8-5-7-16(15,2)3/h10,14-15,18H,5-9,11H2,1-4H3/t14-,15+,17-/m0/s1.
What are the key properties of [(1R,6R,9S)-9-(2-hydroxyethyl)-2,2,6-trimethyl-7-bicyclo[4.2.1]non-7-enyl]methyl acetate?
[(1R,6R,9S)-9-(2-hydroxyethyl)-2,2,6-trimethyl-7-bicyclo[4.2.1]non-7-enyl]methyl acetate has a molecular weight of 280.41 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6R,9S)-9-(2-hydroxyethyl)-2,2,6-trimethyl-7-bicyclo[4.2.1]non-7-enyl]methyl acetate is sourced from PubChem (CID 139588089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).