(3aR,4R,5R,6aS)-4-ethenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol

C9H14O3 — CID 155818510

IUPAC(3aR,4R,5R,6aS)-4-ethenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
SMILESC=C[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1O
InChIInChI=1S/C9H14O3/c1-2-5-6-3-9(11)12-8(6)4-7(5)10/h2,5-11H,1,3-4H2/t5-,6-,7-,8+,9?/m1/s1
InChIKeyACQUALYKLOHFLY-NBTWYFBKSA-N
MW170.21 g/mol
LogP0.28
Rot. Bonds1

About (3aR,4R,5R,6aS)-4-ethenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol

(3aR,4R,5R,6aS)-4-ethenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol (PubChem CID 155818510) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-ethenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-ethenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
PubChem CID155818510
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(3aR,4R,5R,6aS)-4-ethenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
SMILESC=C[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1O
InChIInChI=1S/C9H14O3/c1-2-5-6-3-9(11)12-8(6)4-7(5)10/h2,5-11H,1,3-4H2/t5-,6-,7-,8+,9?/m1/s1
InChIKeyACQUALYKLOHFLY-NBTWYFBKSA-N
XLogP0.28
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 ≤ 50.28
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 (3aR,4R,5R,6aS)-4-ethenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
The IUPAC name of (3aR,4R,5R,6aS)-4-ethenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol (CID 155818510) is (3aR,4R,5R,6aS)-4-ethenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-ethenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
The canonical SMILES for (3aR,4R,5R,6aS)-4-ethenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol is C=C[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1O.
What is the InChIKey of (3aR,4R,5R,6aS)-4-ethenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
The InChIKey is ACQUALYKLOHFLY-NBTWYFBKSA-N. The full InChI is InChI=1S/C9H14O3/c1-2-5-6-3-9(11)12-8(6)4-7(5)10/h2,5-11H,1,3-4H2/t5-,6-,7-,8+,9?/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-ethenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
(3aR,4R,5R,6aS)-4-ethenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol has a molecular weight of 170.21 g/mol, XLogP of 0.28, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-ethenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol is sourced from PubChem (CID 155818510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).