1-(oxan-2-yloxy)-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid

C14H18O5 — CID 67789281

IUPAC1-(oxan-2-yloxy)-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid
SMILESO=C(O)C1=CC=C2C(OC3CCCCO3)OCCC12
InChIInChI=1S/C14H18O5/c15-13(16)10-4-5-11-9(10)6-8-18-14(11)19-12-3-1-2-7-17-12/h4-5,9,12,14H,1-3,6-8H2,(H,15,16)
InChIKeyMCNAEDLOYDYHQZ-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.84
Rot. Bonds3

About 1-(oxan-2-yloxy)-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid

1-(oxan-2-yloxy)-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid (PubChem CID 67789281) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is 1-(oxan-2-yloxy)-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid.

Molecular Properties

Compound Name1-(oxan-2-yloxy)-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid
PubChem CID67789281
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name1-(oxan-2-yloxy)-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid
SMILESO=C(O)C1=CC=C2C(OC3CCCCO3)OCCC12
InChIInChI=1S/C14H18O5/c15-13(16)10-4-5-11-9(10)6-8-18-14(11)19-12-3-1-2-7-17-12/h4-5,9,12,14H,1-3,6-8H2,(H,15,16)
InChIKeyMCNAEDLOYDYHQZ-UHFFFAOYSA-N
XLogP1.84
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-2-yloxy)-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid?
The IUPAC name of 1-(oxan-2-yloxy)-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid (CID 67789281) is 1-(oxan-2-yloxy)-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid.
What is the SMILES notation for 1-(oxan-2-yloxy)-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid?
The canonical SMILES for 1-(oxan-2-yloxy)-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid is O=C(O)C1=CC=C2C(OC3CCCCO3)OCCC12.
What is the InChIKey of 1-(oxan-2-yloxy)-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid?
The InChIKey is MCNAEDLOYDYHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c15-13(16)10-4-5-11-9(10)6-8-18-14(11)19-12-3-1-2-7-17-12/h4-5,9,12,14H,1-3,6-8H2,(H,15,16).
What are the key properties of 1-(oxan-2-yloxy)-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid?
1-(oxan-2-yloxy)-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid has a molecular weight of 266.29 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-2-yloxy)-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid is sourced from PubChem (CID 67789281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).