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

C9H12O3 — CID 175647231

IUPAC7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-ol
SMILESOCC1=CC(O)C2C=COCC12
InChIInChI=1S/C9H12O3/c10-4-6-3-9(11)7-1-2-12-5-8(6)7/h1-3,7-11H,4-5H2
InChIKeyHZBIBDPLZUPJJK-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.06
Rot. Bonds1

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

7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-ol (PubChem CID 175647231) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-ol.

Molecular Properties

Compound Name7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-ol
PubChem CID175647231
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-ol
SMILESOCC1=CC(O)C2C=COCC12
InChIInChI=1S/C9H12O3/c10-4-6-3-9(11)7-1-2-12-5-8(6)7/h1-3,7-11H,4-5H2
InChIKeyHZBIBDPLZUPJJK-UHFFFAOYSA-N
XLogP0.06
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.06
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)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-ol?
The IUPAC name of 7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-ol (CID 175647231) is 7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-ol.
What is the SMILES notation for 7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-ol?
The canonical SMILES for 7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-ol is OCC1=CC(O)C2C=COCC12.
What is the InChIKey of 7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-ol?
The InChIKey is HZBIBDPLZUPJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c10-4-6-3-9(11)7-1-2-12-5-8(6)7/h1-3,7-11H,4-5H2.
What are the key properties of 7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-ol?
7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-ol has a molecular weight of 168.19 g/mol, XLogP of 0.06, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-ol is sourced from PubChem (CID 175647231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).