5-hydroxy-7-(hydroxymethyl)-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one

C9H12O4 — CID 85204058

IUPAC5-hydroxy-7-(hydroxymethyl)-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one
SMILESO=C1OCCC2C1=C(CO)CC2O
InChIInChI=1S/C9H12O4/c10-4-5-3-7(11)6-1-2-13-9(12)8(5)6/h6-7,10-11H,1-4H2
InChIKeyQISJSHBLMHINFW-UHFFFAOYSA-N
MW184.19 g/mol
LogP-0.40
Rot. Bonds1

About 5-hydroxy-7-(hydroxymethyl)-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one

5-hydroxy-7-(hydroxymethyl)-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one (PubChem CID 85204058) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 5-hydroxy-7-(hydroxymethyl)-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one.

Molecular Properties

Compound Name5-hydroxy-7-(hydroxymethyl)-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one
PubChem CID85204058
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name5-hydroxy-7-(hydroxymethyl)-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one
SMILESO=C1OCCC2C1=C(CO)CC2O
InChIInChI=1S/C9H12O4/c10-4-5-3-7(11)6-1-2-13-9(12)8(5)6/h6-7,10-11H,1-4H2
InChIKeyQISJSHBLMHINFW-UHFFFAOYSA-N
XLogP-0.40
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-7-(hydroxymethyl)-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one?
The IUPAC name of 5-hydroxy-7-(hydroxymethyl)-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one (CID 85204058) is 5-hydroxy-7-(hydroxymethyl)-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one.
What is the SMILES notation for 5-hydroxy-7-(hydroxymethyl)-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one?
The canonical SMILES for 5-hydroxy-7-(hydroxymethyl)-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one is O=C1OCCC2C1=C(CO)CC2O.
What is the InChIKey of 5-hydroxy-7-(hydroxymethyl)-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one?
The InChIKey is QISJSHBLMHINFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c10-4-5-3-7(11)6-1-2-13-9(12)8(5)6/h6-7,10-11H,1-4H2.
What are the key properties of 5-hydroxy-7-(hydroxymethyl)-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one?
5-hydroxy-7-(hydroxymethyl)-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one has a molecular weight of 184.19 g/mol, XLogP of -0.40, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7-(hydroxymethyl)-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one is sourced from PubChem (CID 85204058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).