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

C9H14O3 — CID 101260547

IUPAC(4aR,5S,7aS)-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-5-ol
SMILESOCC1=C[C@@H](O)[C@@H]2CCOC[C@H]12
InChIInChI=1S/C9H14O3/c10-4-6-3-9(11)7-1-2-12-5-8(6)7/h3,7-11H,1-2,4-5H2/t7-,8-,9-/m1/s1
InChIKeyKYQFZTPYGTXSOE-IWSPIJDZSA-N
MW170.21 g/mol
LogP-0.07
Rot. Bonds1

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

(4aR,5S,7aS)-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-5-ol (PubChem CID 101260547) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (4aR,5S,7aS)-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-5-ol.

Molecular Properties

Compound Name(4aR,5S,7aS)-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-5-ol
PubChem CID101260547
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(4aR,5S,7aS)-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-5-ol
SMILESOCC1=C[C@@H](O)[C@@H]2CCOC[C@H]12
InChIInChI=1S/C9H14O3/c10-4-6-3-9(11)7-1-2-12-5-8(6)7/h3,7-11H,1-2,4-5H2/t7-,8-,9-/m1/s1
InChIKeyKYQFZTPYGTXSOE-IWSPIJDZSA-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'}

Analyze (4aR,5S,7aS)-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-5-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

((3Ar,4S,6Ar)-3,3A,4,6A-Tetrahydro-2H-Cyclopenta(B)Furan-4,5-Diyl)Dimethanol
CID 11084315
[5-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-4-yl]methanol
CID 14190908
(1S,4S,5R)-5-(2-hydroxyethyl)-3,4-bis(hydroxymethyl)cyclopent-2-en-1-ol
CID 14190907
7-Hydroxymethyl-1,4a,5,7a-tetrahydro-cyclopenta[c]pyran-5-ol
CID 175647231
[(3aS,4R,6aS)-5-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-4-yl]methanol
CID 101625375
[(4aR,5R,7aR)-5-methyl-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-7-yl]methanol
CID 162837103
7-(Hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-5-ol
CID 14413449
2-Oxabicyclo[2.2.1]hept-5-en-5-ylmethanol
CID 22020044
7-(Hydroxymethyl)-1-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-ol
CID 53711874
(1S,4aR,7aS)-7-(hydroxymethyl)-1-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-ol
CID 59755170
CID 59869216
CID 59869216
2,3,3a,4,7,7a-Hexahydro-1-benzofuran-5-ylmethanol
CID 68213072

Frequently Asked Questions

What is the IUPAC name of (4aR,5S,7aS)-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-5-ol?
The IUPAC name of (4aR,5S,7aS)-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-5-ol (CID 101260547) is (4aR,5S,7aS)-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-5-ol.
What is the SMILES notation for (4aR,5S,7aS)-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-5-ol?
The canonical SMILES for (4aR,5S,7aS)-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-5-ol is OCC1=C[C@@H](O)[C@@H]2CCOC[C@H]12.
What is the InChIKey of (4aR,5S,7aS)-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-5-ol?
The InChIKey is KYQFZTPYGTXSOE-IWSPIJDZSA-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/t7-,8-,9-/m1/s1.
What are the key properties of (4aR,5S,7aS)-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-5-ol?
(4aR,5S,7aS)-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 (4aR,5S,7aS)-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-5-ol is sourced from PubChem (CID 101260547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).