methyl (1S,5S)-5-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)-2-(hydroxymethyl)cyclopent-2-ene-1-carboxylate

C12H18O6 — CID 10611205

IUPACmethyl (1S,5S)-5-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)-2-(hydroxymethyl)cyclopent-2-ene-1-carboxylate
SMILESCOC(=O)C(CO)[C@H]1CC=C(CO)[C@H]1C(=O)OC
InChIInChI=1S/C12H18O6/c1-17-11(15)9(6-14)8-4-3-7(5-13)10(8)12(16)18-2/h3,8-10,13-14H,4-6H2,1-2H3/t8-,9?,10-/m1/s1
InChIKeySDWHLKFQMBNHOO-RCAUJQPQSA-N
MW258.27 g/mol
LogP-0.50
Rot. Bonds5

About methyl (1S,5S)-5-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)-2-(hydroxymethyl)cyclopent-2-ene-1-carboxylate

methyl (1S,5S)-5-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)-2-(hydroxymethyl)cyclopent-2-ene-1-carboxylate (PubChem CID 10611205) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is methyl (1S,5S)-5-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)-2-(hydroxymethyl)cyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S)-5-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)-2-(hydroxymethyl)cyclopent-2-ene-1-carboxylate
PubChem CID10611205
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Namemethyl (1S,5S)-5-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)-2-(hydroxymethyl)cyclopent-2-ene-1-carboxylate
SMILESCOC(=O)C(CO)[C@H]1CC=C(CO)[C@H]1C(=O)OC
InChIInChI=1S/C12H18O6/c1-17-11(15)9(6-14)8-4-3-7(5-13)10(8)12(16)18-2/h3,8-10,13-14H,4-6H2,1-2H3/t8-,9?,10-/m1/s1
InChIKeySDWHLKFQMBNHOO-RCAUJQPQSA-N
XLogP-0.50
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S)-5-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)-2-(hydroxymethyl)cyclopent-2-ene-1-carboxylate?
The IUPAC name of methyl (1S,5S)-5-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)-2-(hydroxymethyl)cyclopent-2-ene-1-carboxylate (CID 10611205) is methyl (1S,5S)-5-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)-2-(hydroxymethyl)cyclopent-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,5S)-5-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)-2-(hydroxymethyl)cyclopent-2-ene-1-carboxylate?
The canonical SMILES for methyl (1S,5S)-5-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)-2-(hydroxymethyl)cyclopent-2-ene-1-carboxylate is COC(=O)C(CO)[C@H]1CC=C(CO)[C@H]1C(=O)OC.
What is the InChIKey of methyl (1S,5S)-5-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)-2-(hydroxymethyl)cyclopent-2-ene-1-carboxylate?
The InChIKey is SDWHLKFQMBNHOO-RCAUJQPQSA-N. The full InChI is InChI=1S/C12H18O6/c1-17-11(15)9(6-14)8-4-3-7(5-13)10(8)12(16)18-2/h3,8-10,13-14H,4-6H2,1-2H3/t8-,9?,10-/m1/s1.
What are the key properties of methyl (1S,5S)-5-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)-2-(hydroxymethyl)cyclopent-2-ene-1-carboxylate?
methyl (1S,5S)-5-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)-2-(hydroxymethyl)cyclopent-2-ene-1-carboxylate has a molecular weight of 258.27 g/mol, XLogP of -0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S)-5-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)-2-(hydroxymethyl)cyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 10611205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).