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

C15H20O6 — CID 67788601

IUPAC7-(hydroxymethyl)-1-(oxan-2-yloxy)-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid
SMILESO=C(O)C1=CC(CO)=C2C(OC3CCCCO3)OCCC12
InChIInChI=1S/C15H20O6/c16-8-9-7-11(14(17)18)10-4-6-20-15(13(9)10)21-12-3-1-2-5-19-12/h7,10,12,15-16H,1-6,8H2,(H,17,18)
InChIKeyDFNAKECHFXPOKS-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.21
Rot. Bonds4

About 7-(hydroxymethyl)-1-(oxan-2-yloxy)-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid

7-(hydroxymethyl)-1-(oxan-2-yloxy)-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid (PubChem CID 67788601) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is 7-(hydroxymethyl)-1-(oxan-2-yloxy)-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid.

Molecular Properties

Compound Name7-(hydroxymethyl)-1-(oxan-2-yloxy)-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid
PubChem CID67788601
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name7-(hydroxymethyl)-1-(oxan-2-yloxy)-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid
SMILESO=C(O)C1=CC(CO)=C2C(OC3CCCCO3)OCCC12
InChIInChI=1S/C15H20O6/c16-8-9-7-11(14(17)18)10-4-6-20-15(13(9)10)21-12-3-1-2-5-19-12/h7,10,12,15-16H,1-6,8H2,(H,17,18)
InChIKeyDFNAKECHFXPOKS-UHFFFAOYSA-N
XLogP1.21
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(hydroxymethyl)-1-(oxan-2-yloxy)-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid?
The IUPAC name of 7-(hydroxymethyl)-1-(oxan-2-yloxy)-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid (CID 67788601) is 7-(hydroxymethyl)-1-(oxan-2-yloxy)-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid.
What is the SMILES notation for 7-(hydroxymethyl)-1-(oxan-2-yloxy)-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid?
The canonical SMILES for 7-(hydroxymethyl)-1-(oxan-2-yloxy)-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid is O=C(O)C1=CC(CO)=C2C(OC3CCCCO3)OCCC12.
What is the InChIKey of 7-(hydroxymethyl)-1-(oxan-2-yloxy)-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid?
The InChIKey is DFNAKECHFXPOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6/c16-8-9-7-11(14(17)18)10-4-6-20-15(13(9)10)21-12-3-1-2-5-19-12/h7,10,12,15-16H,1-6,8H2,(H,17,18).
What are the key properties of 7-(hydroxymethyl)-1-(oxan-2-yloxy)-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid?
7-(hydroxymethyl)-1-(oxan-2-yloxy)-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid has a molecular weight of 296.32 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxymethyl)-1-(oxan-2-yloxy)-1,3,4,4a-tetrahydrocyclopenta[c]pyran-5-carboxylic acid is sourced from PubChem (CID 67788601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).