methyl (4aS,7S,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

C11H16O5 — CID 12769689

IUPACmethyl (4aS,7S,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(O)[C@@H]2[C@@H](CO)CC[C@H]12
InChIInChI=1S/C11H16O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h5-7,9,11-12,14H,2-4H2,1H3/t6-,7-,9-,11?/m1/s1
InChIKeyOZPQFFMUTWSZAL-NGHWHVEGSA-N
MW228.24 g/mol
LogP0.03
Rot. Bonds2

About methyl (4aS,7S,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

methyl (4aS,7S,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 12769689) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is methyl (4aS,7S,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,7S,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID12769689
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namemethyl (4aS,7S,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(O)[C@@H]2[C@@H](CO)CC[C@H]12
InChIInChI=1S/C11H16O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h5-7,9,11-12,14H,2-4H2,1H3/t6-,7-,9-,11?/m1/s1
InChIKeyOZPQFFMUTWSZAL-NGHWHVEGSA-N
XLogP0.03
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (4aS,7S,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl (4aS,7S,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (CID 12769689) is methyl (4aS,7S,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl (4aS,7S,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl (4aS,7S,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is COC(=O)C1=COC(O)[C@@H]2[C@@H](CO)CC[C@H]12.
What is the InChIKey of methyl (4aS,7S,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is OZPQFFMUTWSZAL-NGHWHVEGSA-N. The full InChI is InChI=1S/C11H16O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h5-7,9,11-12,14H,2-4H2,1H3/t6-,7-,9-,11?/m1/s1.
What are the key properties of methyl (4aS,7S,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
methyl (4aS,7S,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 228.24 g/mol, XLogP of 0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,7S,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 12769689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).