[(1R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] benzoate

C17H18O3 — CID 10038770

IUPAC[(1R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] benzoate
SMILESC[C@]12CCC(=O)C=C1CC[C@H]2OC(=O)c1ccccc1
InChIInChI=1S/C17H18O3/c1-17-10-9-14(18)11-13(17)7-8-15(17)20-16(19)12-5-3-2-4-6-12/h2-6,11,15H,7-10H2,1H3/t15-,17+/m1/s1
InChIKeyJYQRKKRFLJUJIV-WBVHZDCISA-N
MW270.33 g/mol
LogP3.30
Rot. Bonds2

About [(1R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] benzoate

[(1R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] benzoate (PubChem CID 10038770) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is [(1R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] benzoate.

Molecular Properties

Compound Name[(1R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] benzoate
PubChem CID10038770
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name[(1R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] benzoate
SMILESC[C@]12CCC(=O)C=C1CC[C@H]2OC(=O)c1ccccc1
InChIInChI=1S/C17H18O3/c1-17-10-9-14(18)11-13(17)7-8-15(17)20-16(19)12-5-3-2-4-6-12/h2-6,11,15H,7-10H2,1H3/t15-,17+/m1/s1
InChIKeyJYQRKKRFLJUJIV-WBVHZDCISA-N
XLogP3.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Hexyl benzoate
CID 23235
3-Hexenyl benzoate, (3Z)-
CID 5367706
Isoamyl benzoate
CID 7193
Linalyl benzoate
CID 31353
2-Ethylhexyl benzoate
CID 94310
1,1'-Oxybis-2-propanol dibenzoate
CID 101560
Dibutyl terephthalate
CID 16066
Propylene glycol dibenzoate
CID 517637
Isopropyl Benzoate
CID 13654
Geranyl benzoate
CID 5353011
Amyl Benzoate
CID 16296
Octyl benzoate
CID 66751

Frequently Asked Questions

What is the IUPAC name of [(1R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] benzoate?
The IUPAC name of [(1R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] benzoate (CID 10038770) is [(1R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] benzoate.
What is the SMILES notation for [(1R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] benzoate?
The canonical SMILES for [(1R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] benzoate is C[C@]12CCC(=O)C=C1CC[C@H]2OC(=O)c1ccccc1.
What is the InChIKey of [(1R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] benzoate?
The InChIKey is JYQRKKRFLJUJIV-WBVHZDCISA-N. The full InChI is InChI=1S/C17H18O3/c1-17-10-9-14(18)11-13(17)7-8-15(17)20-16(19)12-5-3-2-4-6-12/h2-6,11,15H,7-10H2,1H3/t15-,17+/m1/s1.
What are the key properties of [(1R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] benzoate?
[(1R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] benzoate has a molecular weight of 270.33 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] benzoate is sourced from PubChem (CID 10038770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).