ethyl 2-[(1S,6S)-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]acetate

C10H14O5 — CID 25229370

IUPACethyl 2-[(1S,6S)-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]acetate
SMILESCCOC(=O)C[C@]1(O)C=CC(=O)C[C@@H]1O
InChIInChI=1S/C10H14O5/c1-2-15-9(13)6-10(14)4-3-7(11)5-8(10)12/h3-4,8,12,14H,2,5-6H2,1H3/t8-,10+/m0/s1
InChIKeyZTMUWOYSWRFHDI-WCBMZHEXSA-N
MW214.22 g/mol
LogP-0.44
Rot. Bonds3

About ethyl 2-[(1S,6S)-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]acetate

ethyl 2-[(1S,6S)-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]acetate (PubChem CID 25229370) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is ethyl 2-[(1S,6S)-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,6S)-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]acetate
PubChem CID25229370
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Nameethyl 2-[(1S,6S)-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]acetate
SMILESCCOC(=O)C[C@]1(O)C=CC(=O)C[C@@H]1O
InChIInChI=1S/C10H14O5/c1-2-15-9(13)6-10(14)4-3-7(11)5-8(10)12/h3-4,8,12,14H,2,5-6H2,1H3/t8-,10+/m0/s1
InChIKeyZTMUWOYSWRFHDI-WCBMZHEXSA-N
XLogP-0.44
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,6S)-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]acetate?
The IUPAC name of ethyl 2-[(1S,6S)-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]acetate (CID 25229370) is ethyl 2-[(1S,6S)-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,6S)-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,6S)-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]acetate is CCOC(=O)C[C@]1(O)C=CC(=O)C[C@@H]1O.
What is the InChIKey of ethyl 2-[(1S,6S)-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]acetate?
The InChIKey is ZTMUWOYSWRFHDI-WCBMZHEXSA-N. The full InChI is InChI=1S/C10H14O5/c1-2-15-9(13)6-10(14)4-3-7(11)5-8(10)12/h3-4,8,12,14H,2,5-6H2,1H3/t8-,10+/m0/s1.
What are the key properties of ethyl 2-[(1S,6S)-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]acetate?
ethyl 2-[(1S,6S)-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]acetate has a molecular weight of 214.22 g/mol, XLogP of -0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,6S)-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]acetate is sourced from PubChem (CID 25229370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).