methyl (1R)-1-hydroxy-7-(hydroxymethyl)-1,4a,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

C11H14O5 — CID 57340453

IUPACmethyl (1R)-1-hydroxy-7-(hydroxymethyl)-1,4a,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=CO[C@@H](O)C2C(CO)C=CC12
InChIInChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2-3,5-7,9,11-12,14H,4H2,1H3/t6?,7?,9?,11-/m1/s1
InChIKeyXTKPPGOIXYXHKF-ISXLPWLRSA-N
MW226.23 g/mol
LogP-0.20
Rot. Bonds2

About methyl (1R)-1-hydroxy-7-(hydroxymethyl)-1,4a,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

methyl (1R)-1-hydroxy-7-(hydroxymethyl)-1,4a,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 57340453) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is methyl (1R)-1-hydroxy-7-(hydroxymethyl)-1,4a,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-1-hydroxy-7-(hydroxymethyl)-1,4a,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID57340453
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Namemethyl (1R)-1-hydroxy-7-(hydroxymethyl)-1,4a,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=CO[C@@H](O)C2C(CO)C=CC12
InChIInChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2-3,5-7,9,11-12,14H,4H2,1H3/t6?,7?,9?,11-/m1/s1
InChIKeyXTKPPGOIXYXHKF-ISXLPWLRSA-N
XLogP-0.20
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R)-1-hydroxy-7-(hydroxymethyl)-1,4a,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1R)-1-hydroxy-7-(hydroxymethyl)-1,4a,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl (1R)-1-hydroxy-7-(hydroxymethyl)-1,4a,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CID 57340453) is methyl (1R)-1-hydroxy-7-(hydroxymethyl)-1,4a,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl (1R)-1-hydroxy-7-(hydroxymethyl)-1,4a,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl (1R)-1-hydroxy-7-(hydroxymethyl)-1,4a,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is COC(=O)C1=CO[C@@H](O)C2C(CO)C=CC12.
What is the InChIKey of methyl (1R)-1-hydroxy-7-(hydroxymethyl)-1,4a,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is XTKPPGOIXYXHKF-ISXLPWLRSA-N. The full InChI is InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2-3,5-7,9,11-12,14H,4H2,1H3/t6?,7?,9?,11-/m1/s1.
What are the key properties of methyl (1R)-1-hydroxy-7-(hydroxymethyl)-1,4a,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
methyl (1R)-1-hydroxy-7-(hydroxymethyl)-1,4a,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 226.23 g/mol, XLogP of -0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-1-hydroxy-7-(hydroxymethyl)-1,4a,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 57340453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).