methyl 1,3,5-trihydroxy-2-methoxy-5-methyl-4-oxocyclopent-2-ene-1-carboxylate

C9H12O7 — CID 163022280

IUPACmethyl 1,3,5-trihydroxy-2-methoxy-5-methyl-4-oxocyclopent-2-ene-1-carboxylate
SMILESCOC(=O)C1(O)C(OC)=C(O)C(=O)C1(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
InChIKeyFGQFFODKJBQKCL-UHFFFAOYSA-N
MW232.19 g/mol
LogP-1.36
Rot. Bonds2

About methyl 1,3,5-trihydroxy-2-methoxy-5-methyl-4-oxocyclopent-2-ene-1-carboxylate

methyl 1,3,5-trihydroxy-2-methoxy-5-methyl-4-oxocyclopent-2-ene-1-carboxylate (PubChem CID 163022280) has the molecular formula C9H12O7 and a molecular weight of 232.19 g/mol. Its IUPAC name is methyl 1,3,5-trihydroxy-2-methoxy-5-methyl-4-oxocyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1,3,5-trihydroxy-2-methoxy-5-methyl-4-oxocyclopent-2-ene-1-carboxylate
PubChem CID163022280
Molecular FormulaC9H12O7
Molecular Weight232.19 g/mol
Exact Mass232.06
IUPAC Namemethyl 1,3,5-trihydroxy-2-methoxy-5-methyl-4-oxocyclopent-2-ene-1-carboxylate
SMILESCOC(=O)C1(O)C(OC)=C(O)C(=O)C1(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
InChIKeyFGQFFODKJBQKCL-UHFFFAOYSA-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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Related Compounds

2,4,5-Trihydroxy-3-methoxy-4-methoxycarbonyl-5-methyl-2-cyclopenten-1-one
CID 139588561
2,3-Diacetyl-4-hydroxy-4-methylcyclopent-2-en-1-one
CID 129548
Talaketides B
CID 170990393
2-(2,3-Diethoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)-2-methylpropanoic acid
CID 10890568
Methyl 1-hydroxy-3-methoxy-5-oxocyclopent-2-ene-1-carboxylate
CID 90944952
2-(2,3-Diethoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)acetic acid
CID 10977273
Methyl 1-hydroxy-2,3,5,5-tetramethoxy-4-oxocyclopent-2-ene-1-carboxylate
CID 13501365
ethyl 4-acetyl-3-hydroxy-5-methyl-2H-furan-3-carboxylate
CID 101865256
Methyl 1-hydroxy-2,5,5-trimethoxy-4-oxocyclopent-2-ene-1-carboxylate
CID 171337299

Frequently Asked Questions

What is the IUPAC name of methyl 1,3,5-trihydroxy-2-methoxy-5-methyl-4-oxocyclopent-2-ene-1-carboxylate?
The IUPAC name of methyl 1,3,5-trihydroxy-2-methoxy-5-methyl-4-oxocyclopent-2-ene-1-carboxylate (CID 163022280) is methyl 1,3,5-trihydroxy-2-methoxy-5-methyl-4-oxocyclopent-2-ene-1-carboxylate.
What is the SMILES notation for methyl 1,3,5-trihydroxy-2-methoxy-5-methyl-4-oxocyclopent-2-ene-1-carboxylate?
The canonical SMILES for methyl 1,3,5-trihydroxy-2-methoxy-5-methyl-4-oxocyclopent-2-ene-1-carboxylate is COC(=O)C1(O)C(OC)=C(O)C(=O)C1(C)O.
What is the InChIKey of methyl 1,3,5-trihydroxy-2-methoxy-5-methyl-4-oxocyclopent-2-ene-1-carboxylate?
The InChIKey is FGQFFODKJBQKCL-UHFFFAOYSA-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.
What are the key properties of methyl 1,3,5-trihydroxy-2-methoxy-5-methyl-4-oxocyclopent-2-ene-1-carboxylate?
methyl 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 1,3,5-trihydroxy-2-methoxy-5-methyl-4-oxocyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 163022280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).