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

C9H12O5 — CID 14287060

IUPACmethyl 2-[(1S,6S)-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]acetate
SMILESCOC(=O)C[C@]1(O)C=CC(=O)C[C@@H]1O
InChIInChI=1S/C9H12O5/c1-14-8(12)5-9(13)3-2-6(10)4-7(9)11/h2-3,7,11,13H,4-5H2,1H3/t7-,9+/m0/s1
InChIKeyVNLGHFSUFFZLJJ-IONNQARKSA-N
MW200.19 g/mol
LogP-0.83
Rot. Bonds2

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

methyl 2-[(1S,6S)-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]acetate (PubChem CID 14287060) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is methyl 2-[(1S,6S)-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,6S)-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]acetate
PubChem CID14287060
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Namemethyl 2-[(1S,6S)-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]acetate
SMILESCOC(=O)C[C@]1(O)C=CC(=O)C[C@@H]1O
InChIInChI=1S/C9H12O5/c1-14-8(12)5-9(13)3-2-6(10)4-7(9)11/h2-3,7,11,13H,4-5H2,1H3/t7-,9+/m0/s1
InChIKeyVNLGHFSUFFZLJJ-IONNQARKSA-N
XLogP-0.83
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,6S)-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]acetate?
The IUPAC name of methyl 2-[(1S,6S)-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]acetate (CID 14287060) is methyl 2-[(1S,6S)-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,6S)-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]acetate?
The canonical SMILES for methyl 2-[(1S,6S)-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]acetate is COC(=O)C[C@]1(O)C=CC(=O)C[C@@H]1O.
What is the InChIKey of methyl 2-[(1S,6S)-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]acetate?
The InChIKey is VNLGHFSUFFZLJJ-IONNQARKSA-N. The full InChI is InChI=1S/C9H12O5/c1-14-8(12)5-9(13)3-2-6(10)4-7(9)11/h2-3,7,11,13H,4-5H2,1H3/t7-,9+/m0/s1.
What are the key properties of methyl 2-[(1S,6S)-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]acetate?
methyl 2-[(1S,6S)-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]acetate has a molecular weight of 200.19 g/mol, XLogP of -0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,6S)-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]acetate is sourced from PubChem (CID 14287060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).