ethyl (2S)-2-[(1S,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]propanoate

C15H24O3 — CID 10514981

IUPACethyl (2S)-2-[(1S,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]propanoate
SMILESCCOC(=O)[C@@H](C)[C@H]1CC[C@]2(C)CCCC(=O)[C@H]12
InChIInChI=1S/C15H24O3/c1-4-18-14(17)10(2)11-7-9-15(3)8-5-6-12(16)13(11)15/h10-11,13H,4-9H2,1-3H3/t10-,11+,13-,15-/m0/s1
InChIKeyGRZDSHOJHNZZLO-WJNVRWDZSA-N
MW252.35 g/mol
LogP2.97
Rot. Bonds3

About ethyl (2S)-2-[(1S,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]propanoate

ethyl (2S)-2-[(1S,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]propanoate (PubChem CID 10514981) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is ethyl (2S)-2-[(1S,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(1S,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]propanoate
PubChem CID10514981
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Nameethyl (2S)-2-[(1S,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]propanoate
SMILESCCOC(=O)[C@@H](C)[C@H]1CC[C@]2(C)CCCC(=O)[C@H]12
InChIInChI=1S/C15H24O3/c1-4-18-14(17)10(2)11-7-9-15(3)8-5-6-12(16)13(11)15/h10-11,13H,4-9H2,1-3H3/t10-,11+,13-,15-/m0/s1
InChIKeyGRZDSHOJHNZZLO-WJNVRWDZSA-N
XLogP2.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(1S,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]propanoate?
The IUPAC name of ethyl (2S)-2-[(1S,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]propanoate (CID 10514981) is ethyl (2S)-2-[(1S,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[(1S,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]propanoate?
The canonical SMILES for ethyl (2S)-2-[(1S,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]propanoate is CCOC(=O)[C@@H](C)[C@H]1CC[C@]2(C)CCCC(=O)[C@H]12.
What is the InChIKey of ethyl (2S)-2-[(1S,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]propanoate?
The InChIKey is GRZDSHOJHNZZLO-WJNVRWDZSA-N. The full InChI is InChI=1S/C15H24O3/c1-4-18-14(17)10(2)11-7-9-15(3)8-5-6-12(16)13(11)15/h10-11,13H,4-9H2,1-3H3/t10-,11+,13-,15-/m0/s1.
What are the key properties of ethyl (2S)-2-[(1S,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]propanoate?
ethyl (2S)-2-[(1S,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]propanoate has a molecular weight of 252.35 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(1S,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]propanoate is sourced from PubChem (CID 10514981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).