methyl 1-hydroxy-2,5,5-trimethoxy-4-oxocyclopent-2-ene-1-carboxylate

C10H14O7 — CID 171337299

IUPACmethyl 1-hydroxy-2,5,5-trimethoxy-4-oxocyclopent-2-ene-1-carboxylate
SMILESCOC(=O)C1(O)C(OC)=CC(=O)C1(OC)OC
InChIInChI=1S/C10H14O7/c1-14-7-5-6(11)10(16-3,17-4)9(7,13)8(12)15-2/h5,13H,1-4H3
InChIKeyCNSRPKSSPDSLPK-UHFFFAOYSA-N
MW246.21 g/mol
LogP-1.01
Rot. Bonds4

About methyl 1-hydroxy-2,5,5-trimethoxy-4-oxocyclopent-2-ene-1-carboxylate

methyl 1-hydroxy-2,5,5-trimethoxy-4-oxocyclopent-2-ene-1-carboxylate (PubChem CID 171337299) has the molecular formula C10H14O7 and a molecular weight of 246.21 g/mol. Its IUPAC name is methyl 1-hydroxy-2,5,5-trimethoxy-4-oxocyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-hydroxy-2,5,5-trimethoxy-4-oxocyclopent-2-ene-1-carboxylate
PubChem CID171337299
Molecular FormulaC10H14O7
Molecular Weight246.21 g/mol
Exact Mass246.07
IUPAC Namemethyl 1-hydroxy-2,5,5-trimethoxy-4-oxocyclopent-2-ene-1-carboxylate
SMILESCOC(=O)C1(O)C(OC)=CC(=O)C1(OC)OC
InChIInChI=1S/C10H14O7/c1-14-7-5-6(11)10(16-3,17-4)9(7,13)8(12)15-2/h5,13H,1-4H3
InChIKeyCNSRPKSSPDSLPK-UHFFFAOYSA-N
XLogP-1.01
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 5-1.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,4,5-Trihydroxy-3-methoxy-4-methoxycarbonyl-5-methyl-2-cyclopenten-1-one
CID 139588561
Methyl 1-hydroxy-4-oxocyclopent-2-ene-1-carboxylate
CID 13343822
methyl (1R)-1-hydroxy-4-oxocyclopent-2-ene-1-carboxylate
CID 134853309
methyl (1S)-1-hydroxy-4-oxocyclopent-2-ene-1-carboxylate
CID 134862978
Talaketides B
CID 170990393
Methyl 5-acetyloxy-1-hydroxy-4-oxocyclopent-2-ene-1-carboxylate
CID 15615367
4,6-diacetyl-3,4-dihydroxy-3H-pyran-2-one
CID 166746953
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-2,2,3-trimethoxy-5-oxocyclopent-3-ene-1-carboxylate
CID 101927419
Methyl 1,3,5-trihydroxy-2-methoxy-5-methyl-4-oxocyclopent-2-ene-1-carboxylate
CID 163022280

Frequently Asked Questions

What is the IUPAC name of methyl 1-hydroxy-2,5,5-trimethoxy-4-oxocyclopent-2-ene-1-carboxylate?
The IUPAC name of methyl 1-hydroxy-2,5,5-trimethoxy-4-oxocyclopent-2-ene-1-carboxylate (CID 171337299) is methyl 1-hydroxy-2,5,5-trimethoxy-4-oxocyclopent-2-ene-1-carboxylate.
What is the SMILES notation for methyl 1-hydroxy-2,5,5-trimethoxy-4-oxocyclopent-2-ene-1-carboxylate?
The canonical SMILES for methyl 1-hydroxy-2,5,5-trimethoxy-4-oxocyclopent-2-ene-1-carboxylate is COC(=O)C1(O)C(OC)=CC(=O)C1(OC)OC.
What is the InChIKey of methyl 1-hydroxy-2,5,5-trimethoxy-4-oxocyclopent-2-ene-1-carboxylate?
The InChIKey is CNSRPKSSPDSLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O7/c1-14-7-5-6(11)10(16-3,17-4)9(7,13)8(12)15-2/h5,13H,1-4H3.
What are the key properties of methyl 1-hydroxy-2,5,5-trimethoxy-4-oxocyclopent-2-ene-1-carboxylate?
methyl 1-hydroxy-2,5,5-trimethoxy-4-oxocyclopent-2-ene-1-carboxylate has a molecular weight of 246.21 g/mol, XLogP of -1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-hydroxy-2,5,5-trimethoxy-4-oxocyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 171337299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).