methyl 2-[(1R,7S)-3-acetyl-1,5,5-trimethyl-2-bicyclo[5.1.0]oct-2-enyl]acetate

C16H24O3 — CID 10468009

IUPACmethyl 2-[(1R,7S)-3-acetyl-1,5,5-trimethyl-2-bicyclo[5.1.0]oct-2-enyl]acetate
SMILESCOC(=O)CC1=C(C(C)=O)CC(C)(C)C[C@H]2C[C@@]12C
InChIInChI=1S/C16H24O3/c1-10(17)12-9-15(2,3)7-11-8-16(11,4)13(12)6-14(18)19-5/h11H,6-9H2,1-5H3/t11-,16+/m0/s1
InChIKeyVYLMIBLQFMHGPL-MEDUHNTESA-N
MW264.36 g/mol
LogP3.28
Rot. Bonds3

About methyl 2-[(1R,7S)-3-acetyl-1,5,5-trimethyl-2-bicyclo[5.1.0]oct-2-enyl]acetate

methyl 2-[(1R,7S)-3-acetyl-1,5,5-trimethyl-2-bicyclo[5.1.0]oct-2-enyl]acetate (PubChem CID 10468009) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is methyl 2-[(1R,7S)-3-acetyl-1,5,5-trimethyl-2-bicyclo[5.1.0]oct-2-enyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,7S)-3-acetyl-1,5,5-trimethyl-2-bicyclo[5.1.0]oct-2-enyl]acetate
PubChem CID10468009
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Namemethyl 2-[(1R,7S)-3-acetyl-1,5,5-trimethyl-2-bicyclo[5.1.0]oct-2-enyl]acetate
SMILESCOC(=O)CC1=C(C(C)=O)CC(C)(C)C[C@H]2C[C@@]12C
InChIInChI=1S/C16H24O3/c1-10(17)12-9-15(2,3)7-11-8-16(11,4)13(12)6-14(18)19-5/h11H,6-9H2,1-5H3/t11-,16+/m0/s1
InChIKeyVYLMIBLQFMHGPL-MEDUHNTESA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(1R,7S)-3-acetyl-1,5,5-trimethyl-2-bicyclo[5.1.0]oct-2-enyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,7S)-3-acetyl-1,5,5-trimethyl-2-bicyclo[5.1.0]oct-2-enyl]acetate?
The IUPAC name of methyl 2-[(1R,7S)-3-acetyl-1,5,5-trimethyl-2-bicyclo[5.1.0]oct-2-enyl]acetate (CID 10468009) is methyl 2-[(1R,7S)-3-acetyl-1,5,5-trimethyl-2-bicyclo[5.1.0]oct-2-enyl]acetate.
What is the SMILES notation for methyl 2-[(1R,7S)-3-acetyl-1,5,5-trimethyl-2-bicyclo[5.1.0]oct-2-enyl]acetate?
The canonical SMILES for methyl 2-[(1R,7S)-3-acetyl-1,5,5-trimethyl-2-bicyclo[5.1.0]oct-2-enyl]acetate is COC(=O)CC1=C(C(C)=O)CC(C)(C)C[C@H]2C[C@@]12C.
What is the InChIKey of methyl 2-[(1R,7S)-3-acetyl-1,5,5-trimethyl-2-bicyclo[5.1.0]oct-2-enyl]acetate?
The InChIKey is VYLMIBLQFMHGPL-MEDUHNTESA-N. The full InChI is InChI=1S/C16H24O3/c1-10(17)12-9-15(2,3)7-11-8-16(11,4)13(12)6-14(18)19-5/h11H,6-9H2,1-5H3/t11-,16+/m0/s1.
What are the key properties of methyl 2-[(1R,7S)-3-acetyl-1,5,5-trimethyl-2-bicyclo[5.1.0]oct-2-enyl]acetate?
methyl 2-[(1R,7S)-3-acetyl-1,5,5-trimethyl-2-bicyclo[5.1.0]oct-2-enyl]acetate has a molecular weight of 264.36 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,7S)-3-acetyl-1,5,5-trimethyl-2-bicyclo[5.1.0]oct-2-enyl]acetate is sourced from PubChem (CID 10468009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).