7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-5-ol

C9H14O3 — CID 14413449

IUPAC7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-5-ol
SMILESOCC1=CC(O)C2CCOCC12
InChIInChI=1S/C9H14O3/c10-4-6-3-9(11)7-1-2-12-5-8(6)7/h3,7-11H,1-2,4-5H2
InChIKeyKYQFZTPYGTXSOE-UHFFFAOYSA-N
MW170.21 g/mol
LogP-0.07
Rot. Bonds1

About 7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-5-ol

7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-5-ol (PubChem CID 14413449) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-5-ol.

Molecular Properties

Compound Name7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-5-ol
PubChem CID14413449
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-5-ol
SMILESOCC1=CC(O)C2CCOCC12
InChIInChI=1S/C9H14O3/c10-4-6-3-9(11)7-1-2-12-5-8(6)7/h3,7-11H,1-2,4-5H2
InChIKeyKYQFZTPYGTXSOE-UHFFFAOYSA-N
XLogP-0.07
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-5-ol?
The IUPAC name of 7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-5-ol (CID 14413449) is 7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-5-ol.
What is the SMILES notation for 7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-5-ol?
The canonical SMILES for 7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-5-ol is OCC1=CC(O)C2CCOCC12.
What is the InChIKey of 7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-5-ol?
The InChIKey is KYQFZTPYGTXSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c10-4-6-3-9(11)7-1-2-12-5-8(6)7/h3,7-11H,1-2,4-5H2.
What are the key properties of 7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-5-ol?
7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-5-ol has a molecular weight of 170.21 g/mol, XLogP of -0.07, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-5-ol is sourced from PubChem (CID 14413449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).