[(6S,7R)-6-ethyl-5-oxo-1,2,3,4,6,7-hexahydrobenzo[7]annulen-7-yl] acetate

C15H20O3 — CID 135042500

IUPAC[(6S,7R)-6-ethyl-5-oxo-1,2,3,4,6,7-hexahydrobenzo[7]annulen-7-yl] acetate
SMILESCC[C@@H]1C(=O)C2=C(C=C[C@H]1OC(C)=O)CCCC2
InChIInChI=1S/C15H20O3/c1-3-12-14(18-10(2)16)9-8-11-6-4-5-7-13(11)15(12)17/h8-9,12,14H,3-7H2,1-2H3/t12-,14+/m0/s1
InChIKeyMMKGVDBCAAWLFI-GXTWGEPZSA-N
MW248.32 g/mol
LogP2.95
Rot. Bonds2

About [(6S,7R)-6-ethyl-5-oxo-1,2,3,4,6,7-hexahydrobenzo[7]annulen-7-yl] acetate

[(6S,7R)-6-ethyl-5-oxo-1,2,3,4,6,7-hexahydrobenzo[7]annulen-7-yl] acetate (PubChem CID 135042500) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is [(6S,7R)-6-ethyl-5-oxo-1,2,3,4,6,7-hexahydrobenzo[7]annulen-7-yl] acetate.

Molecular Properties

Compound Name[(6S,7R)-6-ethyl-5-oxo-1,2,3,4,6,7-hexahydrobenzo[7]annulen-7-yl] acetate
PubChem CID135042500
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name[(6S,7R)-6-ethyl-5-oxo-1,2,3,4,6,7-hexahydrobenzo[7]annulen-7-yl] acetate
SMILESCC[C@@H]1C(=O)C2=C(C=C[C@H]1OC(C)=O)CCCC2
InChIInChI=1S/C15H20O3/c1-3-12-14(18-10(2)16)9-8-11-6-4-5-7-13(11)15(12)17/h8-9,12,14H,3-7H2,1-2H3/t12-,14+/m0/s1
InChIKeyMMKGVDBCAAWLFI-GXTWGEPZSA-N
XLogP2.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(6S,7R)-6-ethyl-5-oxo-1,2,3,4,6,7-hexahydrobenzo[7]annulen-7-yl] acetate with MolForge

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Related Compounds

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CID 5281511
MKN-003a
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7-methyl-3-methylidene-6-(3-oxobut-1-enyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
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CID 9854576
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CID 16089942
(5S,S)-5-methyl-3-(6-methyloctyl)furan-2(5H)-one
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CID 16090231

Frequently Asked Questions

What is the IUPAC name of [(6S,7R)-6-ethyl-5-oxo-1,2,3,4,6,7-hexahydrobenzo[7]annulen-7-yl] acetate?
The IUPAC name of [(6S,7R)-6-ethyl-5-oxo-1,2,3,4,6,7-hexahydrobenzo[7]annulen-7-yl] acetate (CID 135042500) is [(6S,7R)-6-ethyl-5-oxo-1,2,3,4,6,7-hexahydrobenzo[7]annulen-7-yl] acetate.
What is the SMILES notation for [(6S,7R)-6-ethyl-5-oxo-1,2,3,4,6,7-hexahydrobenzo[7]annulen-7-yl] acetate?
The canonical SMILES for [(6S,7R)-6-ethyl-5-oxo-1,2,3,4,6,7-hexahydrobenzo[7]annulen-7-yl] acetate is CC[C@@H]1C(=O)C2=C(C=C[C@H]1OC(C)=O)CCCC2.
What is the InChIKey of [(6S,7R)-6-ethyl-5-oxo-1,2,3,4,6,7-hexahydrobenzo[7]annulen-7-yl] acetate?
The InChIKey is MMKGVDBCAAWLFI-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H20O3/c1-3-12-14(18-10(2)16)9-8-11-6-4-5-7-13(11)15(12)17/h8-9,12,14H,3-7H2,1-2H3/t12-,14+/m0/s1.
What are the key properties of [(6S,7R)-6-ethyl-5-oxo-1,2,3,4,6,7-hexahydrobenzo[7]annulen-7-yl] acetate?
[(6S,7R)-6-ethyl-5-oxo-1,2,3,4,6,7-hexahydrobenzo[7]annulen-7-yl] acetate has a molecular weight of 248.32 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7R)-6-ethyl-5-oxo-1,2,3,4,6,7-hexahydrobenzo[7]annulen-7-yl] acetate is sourced from PubChem (CID 135042500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).