ethyl (2S)-2-cyano-2-[(2R,3S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]acetate

C19H29NO5 — CID 102090816

IUPACethyl (2S)-2-cyano-2-[(2R,3S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]acetate
SMILESCCOC(=O)[C@H](C#N)[C@@H]1CC(=O)O[C@H]1O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C19H29NO5/c1-5-23-18(22)15(10-20)14-9-17(21)25-19(14)24-16-8-12(4)6-7-13(16)11(2)3/h11-16,19H,5-9H2,1-4H3/t12-,13+,14+,15-,16-,19-/m1/s1
InChIKeyDRLBJOYMCJGWNU-NCMUWALVSA-N
MW351.44 g/mol
LogP3.06
Rot. Bonds6

About ethyl (2S)-2-cyano-2-[(2R,3S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]acetate

ethyl (2S)-2-cyano-2-[(2R,3S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]acetate (PubChem CID 102090816) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is ethyl (2S)-2-cyano-2-[(2R,3S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-cyano-2-[(2R,3S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]acetate
PubChem CID102090816
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Nameethyl (2S)-2-cyano-2-[(2R,3S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]acetate
SMILESCCOC(=O)[C@H](C#N)[C@@H]1CC(=O)O[C@H]1O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C19H29NO5/c1-5-23-18(22)15(10-20)14-9-17(21)25-19(14)24-16-8-12(4)6-7-13(16)11(2)3/h11-16,19H,5-9H2,1-4H3/t12-,13+,14+,15-,16-,19-/m1/s1
InChIKeyDRLBJOYMCJGWNU-NCMUWALVSA-N
XLogP3.06
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-cyano-2-[(2R,3S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]acetate?
The IUPAC name of ethyl (2S)-2-cyano-2-[(2R,3S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]acetate (CID 102090816) is ethyl (2S)-2-cyano-2-[(2R,3S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]acetate.
What is the SMILES notation for ethyl (2S)-2-cyano-2-[(2R,3S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]acetate?
The canonical SMILES for ethyl (2S)-2-cyano-2-[(2R,3S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]acetate is CCOC(=O)[C@H](C#N)[C@@H]1CC(=O)O[C@H]1O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of ethyl (2S)-2-cyano-2-[(2R,3S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]acetate?
The InChIKey is DRLBJOYMCJGWNU-NCMUWALVSA-N. The full InChI is InChI=1S/C19H29NO5/c1-5-23-18(22)15(10-20)14-9-17(21)25-19(14)24-16-8-12(4)6-7-13(16)11(2)3/h11-16,19H,5-9H2,1-4H3/t12-,13+,14+,15-,16-,19-/m1/s1.
What are the key properties of ethyl (2S)-2-cyano-2-[(2R,3S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]acetate?
ethyl (2S)-2-cyano-2-[(2R,3S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]acetate has a molecular weight of 351.44 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-cyano-2-[(2R,3S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]acetate is sourced from PubChem (CID 102090816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).