methyl (1R,5S)-1,3,5-trihydroxy-2-methoxy-5-methyl-4-oxocyclopent-2-ene-1-carboxylate

C9H12O7 — CID 139588561

IUPACmethyl (1R,5S)-1,3,5-trihydroxy-2-methoxy-5-methyl-4-oxocyclopent-2-ene-1-carboxylate
SMILESCOC(=O)[C@]1(O)C(OC)=C(O)C(=O)[C@@]1(C)O
InChIInChI=1S/C9H12O7/c1-8(13)5(11)4(10)6(15-2)9(8,14)7(12)16-3/h10,13-14H,1-3H3/t8-,9-/m1/s1
InChIKeyFGQFFODKJBQKCL-RKDXNWHRSA-N
MW232.19 g/mol
LogP-1.36
Rot. Bonds2

About methyl (1R,5S)-1,3,5-trihydroxy-2-methoxy-5-methyl-4-oxocyclopent-2-ene-1-carboxylate

methyl (1R,5S)-1,3,5-trihydroxy-2-methoxy-5-methyl-4-oxocyclopent-2-ene-1-carboxylate (PubChem CID 139588561) has the molecular formula C9H12O7 and a molecular weight of 232.19 g/mol. Its IUPAC name is methyl (1R,5S)-1,3,5-trihydroxy-2-methoxy-5-methyl-4-oxocyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-1,3,5-trihydroxy-2-methoxy-5-methyl-4-oxocyclopent-2-ene-1-carboxylate
PubChem CID139588561
Molecular FormulaC9H12O7
Molecular Weight232.19 g/mol
Exact Mass232.06
IUPAC Namemethyl (1R,5S)-1,3,5-trihydroxy-2-methoxy-5-methyl-4-oxocyclopent-2-ene-1-carboxylate
SMILESCOC(=O)[C@]1(O)C(OC)=C(O)C(=O)[C@@]1(C)O
InChIInChI=1S/C9H12O7/c1-8(13)5(11)4(10)6(15-2)9(8,14)7(12)16-3/h10,13-14H,1-3H3/t8-,9-/m1/s1
InChIKeyFGQFFODKJBQKCL-RKDXNWHRSA-N
XLogP-1.36
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 5-1.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-1,3,5-trihydroxy-2-methoxy-5-methyl-4-oxocyclopent-2-ene-1-carboxylate?
The IUPAC name of methyl (1R,5S)-1,3,5-trihydroxy-2-methoxy-5-methyl-4-oxocyclopent-2-ene-1-carboxylate (CID 139588561) is methyl (1R,5S)-1,3,5-trihydroxy-2-methoxy-5-methyl-4-oxocyclopent-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,5S)-1,3,5-trihydroxy-2-methoxy-5-methyl-4-oxocyclopent-2-ene-1-carboxylate?
The canonical SMILES for methyl (1R,5S)-1,3,5-trihydroxy-2-methoxy-5-methyl-4-oxocyclopent-2-ene-1-carboxylate is COC(=O)[C@]1(O)C(OC)=C(O)C(=O)[C@@]1(C)O.
What is the InChIKey of methyl (1R,5S)-1,3,5-trihydroxy-2-methoxy-5-methyl-4-oxocyclopent-2-ene-1-carboxylate?
The InChIKey is FGQFFODKJBQKCL-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H12O7/c1-8(13)5(11)4(10)6(15-2)9(8,14)7(12)16-3/h10,13-14H,1-3H3/t8-,9-/m1/s1.
What are the key properties of methyl (1R,5S)-1,3,5-trihydroxy-2-methoxy-5-methyl-4-oxocyclopent-2-ene-1-carboxylate?
methyl (1R,5S)-1,3,5-trihydroxy-2-methoxy-5-methyl-4-oxocyclopent-2-ene-1-carboxylate has a molecular weight of 232.19 g/mol, XLogP of -1.36, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-1,3,5-trihydroxy-2-methoxy-5-methyl-4-oxocyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 139588561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).