[(1R,5S)-4-acetyloxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl] acetate

C13H18O4 — CID 58648764

IUPAC[(1R,5S)-4-acetyloxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl] acetate
SMILESCC(=O)OC1=CC(OC(C)=O)[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C13H18O4/c1-7(14)16-11-6-12(17-8(2)15)10-5-9(11)13(10,3)4/h6,9-11H,5H2,1-4H3/t9-,10+,11?/m0/s1
InChIKeyYFJDGZZRPOYOFP-MTULOOOASA-N
MW238.28 g/mol
LogP2.04
Rot. Bonds2

About [(1R,5S)-4-acetyloxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl] acetate

[(1R,5S)-4-acetyloxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl] acetate (PubChem CID 58648764) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is [(1R,5S)-4-acetyloxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl] acetate.

Molecular Properties

Compound Name[(1R,5S)-4-acetyloxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl] acetate
PubChem CID58648764
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name[(1R,5S)-4-acetyloxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl] acetate
SMILESCC(=O)OC1=CC(OC(C)=O)[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C13H18O4/c1-7(14)16-11-6-12(17-8(2)15)10-5-9(11)13(10,3)4/h6,9-11H,5H2,1-4H3/t9-,10+,11?/m0/s1
InChIKeyYFJDGZZRPOYOFP-MTULOOOASA-N
XLogP2.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-4-acetyloxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl] acetate?
The IUPAC name of [(1R,5S)-4-acetyloxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl] acetate (CID 58648764) is [(1R,5S)-4-acetyloxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl] acetate.
What is the SMILES notation for [(1R,5S)-4-acetyloxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl] acetate?
The canonical SMILES for [(1R,5S)-4-acetyloxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl] acetate is CC(=O)OC1=CC(OC(C)=O)[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of [(1R,5S)-4-acetyloxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl] acetate?
The InChIKey is YFJDGZZRPOYOFP-MTULOOOASA-N. The full InChI is InChI=1S/C13H18O4/c1-7(14)16-11-6-12(17-8(2)15)10-5-9(11)13(10,3)4/h6,9-11H,5H2,1-4H3/t9-,10+,11?/m0/s1.
What are the key properties of [(1R,5S)-4-acetyloxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl] acetate?
[(1R,5S)-4-acetyloxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl] acetate has a molecular weight of 238.28 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-4-acetyloxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl] acetate is sourced from PubChem (CID 58648764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).