methyl (4S,5R)-5-hydroxy-4-methoxy-3-oxocyclohexene-1-carboxylate

C9H12O5 — CID 10821881

IUPACmethyl (4S,5R)-5-hydroxy-4-methoxy-3-oxocyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC(=O)[C@@H](OC)[C@H](O)C1
InChIInChI=1S/C9H12O5/c1-13-8-6(10)3-5(4-7(8)11)9(12)14-2/h3,7-8,11H,4H2,1-2H3/t7-,8-/m1/s1
InChIKeyAVYKCGCUUKONLR-HTQZYQBOSA-N
MW200.19 g/mol
LogP-0.57
Rot. Bonds2

About methyl (4S,5R)-5-hydroxy-4-methoxy-3-oxocyclohexene-1-carboxylate

methyl (4S,5R)-5-hydroxy-4-methoxy-3-oxocyclohexene-1-carboxylate (PubChem CID 10821881) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is methyl (4S,5R)-5-hydroxy-4-methoxy-3-oxocyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-5-hydroxy-4-methoxy-3-oxocyclohexene-1-carboxylate
PubChem CID10821881
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Namemethyl (4S,5R)-5-hydroxy-4-methoxy-3-oxocyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC(=O)[C@@H](OC)[C@H](O)C1
InChIInChI=1S/C9H12O5/c1-13-8-6(10)3-5(4-7(8)11)9(12)14-2/h3,7-8,11H,4H2,1-2H3/t7-,8-/m1/s1
InChIKeyAVYKCGCUUKONLR-HTQZYQBOSA-N
XLogP-0.57
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-5-hydroxy-4-methoxy-3-oxocyclohexene-1-carboxylate?
The IUPAC name of methyl (4S,5R)-5-hydroxy-4-methoxy-3-oxocyclohexene-1-carboxylate (CID 10821881) is methyl (4S,5R)-5-hydroxy-4-methoxy-3-oxocyclohexene-1-carboxylate.
What is the SMILES notation for methyl (4S,5R)-5-hydroxy-4-methoxy-3-oxocyclohexene-1-carboxylate?
The canonical SMILES for methyl (4S,5R)-5-hydroxy-4-methoxy-3-oxocyclohexene-1-carboxylate is COC(=O)C1=CC(=O)[C@@H](OC)[C@H](O)C1.
What is the InChIKey of methyl (4S,5R)-5-hydroxy-4-methoxy-3-oxocyclohexene-1-carboxylate?
The InChIKey is AVYKCGCUUKONLR-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H12O5/c1-13-8-6(10)3-5(4-7(8)11)9(12)14-2/h3,7-8,11H,4H2,1-2H3/t7-,8-/m1/s1.
What are the key properties of methyl (4S,5R)-5-hydroxy-4-methoxy-3-oxocyclohexene-1-carboxylate?
methyl (4S,5R)-5-hydroxy-4-methoxy-3-oxocyclohexene-1-carboxylate has a molecular weight of 200.19 g/mol, XLogP of -0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R)-5-hydroxy-4-methoxy-3-oxocyclohexene-1-carboxylate is sourced from PubChem (CID 10821881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).