[(1S,7aS)-4,7a-dimethyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate

C16H24O3 — CID 11780388

IUPAC[(1S,7aS)-4,7a-dimethyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate
SMILESCC1=C2CC[C@H](OC(=O)C(C)(C)C)[C@@]2(C)CCC1=O
InChIInChI=1S/C16H24O3/c1-10-11-6-7-13(19-14(18)15(2,3)4)16(11,5)9-8-12(10)17/h13H,6-9H2,1-5H3/t13-,16-/m0/s1
InChIKeyRLXGTYDTHDRSBS-BBRMVZONSA-N
MW264.36 g/mol
LogP3.42
Rot. Bonds1

About [(1S,7aS)-4,7a-dimethyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate

[(1S,7aS)-4,7a-dimethyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate (PubChem CID 11780388) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is [(1S,7aS)-4,7a-dimethyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,7aS)-4,7a-dimethyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate
PubChem CID11780388
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name[(1S,7aS)-4,7a-dimethyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate
SMILESCC1=C2CC[C@H](OC(=O)C(C)(C)C)[C@@]2(C)CCC1=O
InChIInChI=1S/C16H24O3/c1-10-11-6-7-13(19-14(18)15(2,3)4)16(11,5)9-8-12(10)17/h13H,6-9H2,1-5H3/t13-,16-/m0/s1
InChIKeyRLXGTYDTHDRSBS-BBRMVZONSA-N
XLogP3.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S,7aS)-4,7a-dimethyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

Clavirolide C
CID 23426978
Botryendial
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Stearoyldelicone
CID 15834292
(1S,3R,7S,10R,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadec-13-ene-5,15-dione
CID 101372775
(1S,3R,10S,17S)-3,10,14-trimethyl-7-methylidene-16-oxatricyclo[8.6.1.013,17]heptadec-13-ene-5,15-dione
CID 101372777
[(1R,3aS,4S,6R)-7-formyl-1,3,3,6-tetramethyl-1,2,3a,4,5,6-hexahydroinden-4-yl] acetate
CID 101683060
[(1R,3aS,4R,6R)-7-formyl-1,3,3,6-tetramethyl-1,2,3a,4,5,6-hexahydroinden-4-yl] acetate
CID 162919034
rel-(1R,7aR)-1-(1,1-Dimethylethoxy)-1,2,3,6,7,7a-hexahydro-7a-methyl-5H-inden-5-one
CID 11127889
(1R,3S,10R,17S)-3,10,14-trimethyl-7-methylidene-16-oxatricyclo[8.6.1.013,17]heptadec-13-ene-5,15-dione
CID 23426980
5H-Inden-5-one,1-dimethylethoxy)-1,2,3,6,7,7a-hexahydro-7a-methyl-, trans-
CID 317810
(7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) acetate
CID 13033871
3-(12-Acetoxydodecyl)-2,4,4-trimethyl-2-cyclohexen-1-one
CID 21999132

Frequently Asked Questions

What is the IUPAC name of [(1S,7aS)-4,7a-dimethyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1S,7aS)-4,7a-dimethyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate (CID 11780388) is [(1S,7aS)-4,7a-dimethyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,7aS)-4,7a-dimethyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,7aS)-4,7a-dimethyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate is CC1=C2CC[C@H](OC(=O)C(C)(C)C)[C@@]2(C)CCC1=O.
What is the InChIKey of [(1S,7aS)-4,7a-dimethyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate?
The InChIKey is RLXGTYDTHDRSBS-BBRMVZONSA-N. The full InChI is InChI=1S/C16H24O3/c1-10-11-6-7-13(19-14(18)15(2,3)4)16(11,5)9-8-12(10)17/h13H,6-9H2,1-5H3/t13-,16-/m0/s1.
What are the key properties of [(1S,7aS)-4,7a-dimethyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate?
[(1S,7aS)-4,7a-dimethyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate has a molecular weight of 264.36 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7aS)-4,7a-dimethyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11780388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).