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

C11H14O5 — CID 168916458

IUPACmethyl (4aS,7S,7aS)-7-formyl-1-hydroxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(O)[C@H]2[C@@H]1CC[C@@H]2C=O
InChIInChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h4-7,9,11,14H,2-3H2,1H3/t6-,7-,9-,11?/m1/s1
InChIKeyUACFQXTXCPKBGR-NGHWHVEGSA-N
MW226.23 g/mol
LogP0.23
Rot. Bonds2

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

methyl (4aS,7S,7aS)-7-formyl-1-hydroxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 168916458) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is methyl (4aS,7S,7aS)-7-formyl-1-hydroxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,7S,7aS)-7-formyl-1-hydroxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID168916458
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Namemethyl (4aS,7S,7aS)-7-formyl-1-hydroxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(O)[C@H]2[C@@H]1CC[C@@H]2C=O
InChIInChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h4-7,9,11,14H,2-3H2,1H3/t6-,7-,9-,11?/m1/s1
InChIKeyUACFQXTXCPKBGR-NGHWHVEGSA-N
XLogP0.23
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4aS,7S,7aS)-7-formyl-1-hydroxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl (4aS,7S,7aS)-7-formyl-1-hydroxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (CID 168916458) is methyl (4aS,7S,7aS)-7-formyl-1-hydroxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl (4aS,7S,7aS)-7-formyl-1-hydroxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl (4aS,7S,7aS)-7-formyl-1-hydroxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is COC(=O)C1=COC(O)[C@H]2[C@@H]1CC[C@@H]2C=O.
What is the InChIKey of methyl (4aS,7S,7aS)-7-formyl-1-hydroxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is UACFQXTXCPKBGR-NGHWHVEGSA-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/h4-7,9,11,14H,2-3H2,1H3/t6-,7-,9-,11?/m1/s1.
What are the key properties of methyl (4aS,7S,7aS)-7-formyl-1-hydroxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
methyl (4aS,7S,7aS)-7-formyl-1-hydroxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 226.23 g/mol, XLogP of 0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,7S,7aS)-7-formyl-1-hydroxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 168916458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).