[(1S,7R,10R,11R)-4,10,11-trimethyl-3-oxo-11-tricyclo[5.3.1.01,5]undec-4-enyl]methyl acetate

C17H24O3 — CID 162868315

IUPAC[(1S,7R,10R,11R)-4,10,11-trimethyl-3-oxo-11-tricyclo[5.3.1.01,5]undec-4-enyl]methyl acetate
SMILESCC(=O)OC[C@]1(C)[C@@H]2CC[C@@H](C)[C@]13CC(=O)C(C)=C3C2
InChIInChI=1S/C17H24O3/c1-10-5-6-13-7-14-11(2)15(19)8-17(10,14)16(13,4)9-20-12(3)18/h10,13H,5-9H2,1-4H3/t10-,13-,16-,17+/m1/s1
InChIKeyHOZGRWKWFBNNJN-IXZQUYOESA-N
MW276.38 g/mol
LogP3.28
Rot. Bonds2

About [(1S,7R,10R,11R)-4,10,11-trimethyl-3-oxo-11-tricyclo[5.3.1.01,5]undec-4-enyl]methyl acetate

[(1S,7R,10R,11R)-4,10,11-trimethyl-3-oxo-11-tricyclo[5.3.1.01,5]undec-4-enyl]methyl acetate (PubChem CID 162868315) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is [(1S,7R,10R,11R)-4,10,11-trimethyl-3-oxo-11-tricyclo[5.3.1.01,5]undec-4-enyl]methyl acetate.

Molecular Properties

Compound Name[(1S,7R,10R,11R)-4,10,11-trimethyl-3-oxo-11-tricyclo[5.3.1.01,5]undec-4-enyl]methyl acetate
PubChem CID162868315
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name[(1S,7R,10R,11R)-4,10,11-trimethyl-3-oxo-11-tricyclo[5.3.1.01,5]undec-4-enyl]methyl acetate
SMILESCC(=O)OC[C@]1(C)[C@@H]2CC[C@@H](C)[C@]13CC(=O)C(C)=C3C2
InChIInChI=1S/C17H24O3/c1-10-5-6-13-7-14-11(2)15(19)8-17(10,14)16(13,4)9-20-12(3)18/h10,13H,5-9H2,1-4H3/t10-,13-,16-,17+/m1/s1
InChIKeyHOZGRWKWFBNNJN-IXZQUYOESA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,7R,10R,11R)-4,10,11-trimethyl-3-oxo-11-tricyclo[5.3.1.01,5]undec-4-enyl]methyl acetate?
The IUPAC name of [(1S,7R,10R,11R)-4,10,11-trimethyl-3-oxo-11-tricyclo[5.3.1.01,5]undec-4-enyl]methyl acetate (CID 162868315) is [(1S,7R,10R,11R)-4,10,11-trimethyl-3-oxo-11-tricyclo[5.3.1.01,5]undec-4-enyl]methyl acetate.
What is the SMILES notation for [(1S,7R,10R,11R)-4,10,11-trimethyl-3-oxo-11-tricyclo[5.3.1.01,5]undec-4-enyl]methyl acetate?
The canonical SMILES for [(1S,7R,10R,11R)-4,10,11-trimethyl-3-oxo-11-tricyclo[5.3.1.01,5]undec-4-enyl]methyl acetate is CC(=O)OC[C@]1(C)[C@@H]2CC[C@@H](C)[C@]13CC(=O)C(C)=C3C2.
What is the InChIKey of [(1S,7R,10R,11R)-4,10,11-trimethyl-3-oxo-11-tricyclo[5.3.1.01,5]undec-4-enyl]methyl acetate?
The InChIKey is HOZGRWKWFBNNJN-IXZQUYOESA-N. The full InChI is InChI=1S/C17H24O3/c1-10-5-6-13-7-14-11(2)15(19)8-17(10,14)16(13,4)9-20-12(3)18/h10,13H,5-9H2,1-4H3/t10-,13-,16-,17+/m1/s1.
What are the key properties of [(1S,7R,10R,11R)-4,10,11-trimethyl-3-oxo-11-tricyclo[5.3.1.01,5]undec-4-enyl]methyl acetate?
[(1S,7R,10R,11R)-4,10,11-trimethyl-3-oxo-11-tricyclo[5.3.1.01,5]undec-4-enyl]methyl acetate has a molecular weight of 276.38 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7R,10R,11R)-4,10,11-trimethyl-3-oxo-11-tricyclo[5.3.1.01,5]undec-4-enyl]methyl acetate is sourced from PubChem (CID 162868315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).