methyl (1R,4aS,5R,7aS)-1,5-dihydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

C11H14O6 — CID 71577496

IUPACmethyl (1R,4aS,5R,7aS)-1,5-dihydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=CO[C@@H](O)[C@@H]2C(CO)=C[C@@H](O)[C@H]12
InChIInChI=1S/C11H14O6/c1-16-10(14)6-4-17-11(15)8-5(3-12)2-7(13)9(6)8/h2,4,7-9,11-13,15H,3H2,1H3/t7-,8-,9+,11-/m1/s1
InChIKeyQMBSLGFBNUKGRJ-SDNRWEOFSA-N
MW242.23 g/mol
LogP-1.08
Rot. Bonds2

About methyl (1R,4aS,5R,7aS)-1,5-dihydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

methyl (1R,4aS,5R,7aS)-1,5-dihydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 71577496) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is methyl (1R,4aS,5R,7aS)-1,5-dihydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aS,5R,7aS)-1,5-dihydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID71577496
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Namemethyl (1R,4aS,5R,7aS)-1,5-dihydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=CO[C@@H](O)[C@@H]2C(CO)=C[C@@H](O)[C@H]12
InChIInChI=1S/C11H14O6/c1-16-10(14)6-4-17-11(15)8-5(3-12)2-7(13)9(6)8/h2,4,7-9,11-13,15H,3H2,1H3/t7-,8-,9+,11-/m1/s1
InChIKeyQMBSLGFBNUKGRJ-SDNRWEOFSA-N
XLogP-1.08
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-1.08
H-Bond Donors ≤ 53
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 (1R,4aS,5R,7aS)-1,5-dihydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl (1R,4aS,5R,7aS)-1,5-dihydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CID 71577496) is methyl (1R,4aS,5R,7aS)-1,5-dihydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl (1R,4aS,5R,7aS)-1,5-dihydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl (1R,4aS,5R,7aS)-1,5-dihydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is COC(=O)C1=CO[C@@H](O)[C@@H]2C(CO)=C[C@@H](O)[C@H]12.
What is the InChIKey of methyl (1R,4aS,5R,7aS)-1,5-dihydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is QMBSLGFBNUKGRJ-SDNRWEOFSA-N. The full InChI is InChI=1S/C11H14O6/c1-16-10(14)6-4-17-11(15)8-5(3-12)2-7(13)9(6)8/h2,4,7-9,11-13,15H,3H2,1H3/t7-,8-,9+,11-/m1/s1.
What are the key properties of methyl (1R,4aS,5R,7aS)-1,5-dihydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
methyl (1R,4aS,5R,7aS)-1,5-dihydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 242.23 g/mol, XLogP of -1.08, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aS,5R,7aS)-1,5-dihydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 71577496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).