(4aR,5S,5aS,6S,8R,8aR,8bR)-5,6,8-tris(ethenyl)-4a,5,5a,6,7,8,8a,8b-octahydro-3H-pentaleno[2,1-b]pyran

C17H22O — CID 155929365

IUPAC(4aR,5S,5aS,6S,8R,8aR,8bR)-5,6,8-tris(ethenyl)-4a,5,5a,6,7,8,8a,8b-octahydro-3H-pentaleno[2,1-b]pyran
SMILESC=C[C@@H]1[C@H]2OCC=C[C@@H]2[C@H]2[C@@H]1[C@H](C=C)C[C@@H]2C=C
InChIInChI=1S/C17H22O/c1-4-11-10-12(5-2)16-14-8-7-9-18-17(14)13(6-3)15(11)16/h4-8,11-17H,1-3,9-10H2/t11-,12+,13+,14-,15-,16+,17-/m1/s1
InChIKeyUFTNKBGLVXNIOY-BBYDQYEESA-N
MW242.36 g/mol
LogP3.61
Rot. Bonds3

About (4aR,5S,5aS,6S,8R,8aR,8bR)-5,6,8-tris(ethenyl)-4a,5,5a,6,7,8,8a,8b-octahydro-3H-pentaleno[2,1-b]pyran

(4aR,5S,5aS,6S,8R,8aR,8bR)-5,6,8-tris(ethenyl)-4a,5,5a,6,7,8,8a,8b-octahydro-3H-pentaleno[2,1-b]pyran (PubChem CID 155929365) has the molecular formula C17H22O and a molecular weight of 242.36 g/mol. Its IUPAC name is (4aR,5S,5aS,6S,8R,8aR,8bR)-5,6,8-tris(ethenyl)-4a,5,5a,6,7,8,8a,8b-octahydro-3H-pentaleno[2,1-b]pyran.

Molecular Properties

Compound Name(4aR,5S,5aS,6S,8R,8aR,8bR)-5,6,8-tris(ethenyl)-4a,5,5a,6,7,8,8a,8b-octahydro-3H-pentaleno[2,1-b]pyran
PubChem CID155929365
Molecular FormulaC17H22O
Molecular Weight242.36 g/mol
Exact Mass242.17
IUPAC Name(4aR,5S,5aS,6S,8R,8aR,8bR)-5,6,8-tris(ethenyl)-4a,5,5a,6,7,8,8a,8b-octahydro-3H-pentaleno[2,1-b]pyran
SMILESC=C[C@@H]1[C@H]2OCC=C[C@@H]2[C@H]2[C@@H]1[C@H](C=C)C[C@@H]2C=C
InChIInChI=1S/C17H22O/c1-4-11-10-12(5-2)16-14-8-7-9-18-17(14)13(6-3)15(11)16/h4-8,11-17H,1-3,9-10H2/t11-,12+,13+,14-,15-,16+,17-/m1/s1
InChIKeyUFTNKBGLVXNIOY-BBYDQYEESA-N
XLogP3.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4aR,5S,5aS,6S,8R,8aR,8bR)-5,6,8-tris(ethenyl)-4a,5,5a,6,7,8,8a,8b-octahydro-3H-pentaleno[2,1-b]pyran with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,5S,5aS,6S,8R,8aR,8bR)-5,6,8-tris(ethenyl)-4a,5,5a,6,7,8,8a,8b-octahydro-3H-pentaleno[2,1-b]pyran?
The IUPAC name of (4aR,5S,5aS,6S,8R,8aR,8bR)-5,6,8-tris(ethenyl)-4a,5,5a,6,7,8,8a,8b-octahydro-3H-pentaleno[2,1-b]pyran (CID 155929365) is (4aR,5S,5aS,6S,8R,8aR,8bR)-5,6,8-tris(ethenyl)-4a,5,5a,6,7,8,8a,8b-octahydro-3H-pentaleno[2,1-b]pyran.
What is the SMILES notation for (4aR,5S,5aS,6S,8R,8aR,8bR)-5,6,8-tris(ethenyl)-4a,5,5a,6,7,8,8a,8b-octahydro-3H-pentaleno[2,1-b]pyran?
The canonical SMILES for (4aR,5S,5aS,6S,8R,8aR,8bR)-5,6,8-tris(ethenyl)-4a,5,5a,6,7,8,8a,8b-octahydro-3H-pentaleno[2,1-b]pyran is C=C[C@@H]1[C@H]2OCC=C[C@@H]2[C@H]2[C@@H]1[C@H](C=C)C[C@@H]2C=C.
What is the InChIKey of (4aR,5S,5aS,6S,8R,8aR,8bR)-5,6,8-tris(ethenyl)-4a,5,5a,6,7,8,8a,8b-octahydro-3H-pentaleno[2,1-b]pyran?
The InChIKey is UFTNKBGLVXNIOY-BBYDQYEESA-N. The full InChI is InChI=1S/C17H22O/c1-4-11-10-12(5-2)16-14-8-7-9-18-17(14)13(6-3)15(11)16/h4-8,11-17H,1-3,9-10H2/t11-,12+,13+,14-,15-,16+,17-/m1/s1.
What are the key properties of (4aR,5S,5aS,6S,8R,8aR,8bR)-5,6,8-tris(ethenyl)-4a,5,5a,6,7,8,8a,8b-octahydro-3H-pentaleno[2,1-b]pyran?
(4aR,5S,5aS,6S,8R,8aR,8bR)-5,6,8-tris(ethenyl)-4a,5,5a,6,7,8,8a,8b-octahydro-3H-pentaleno[2,1-b]pyran has a molecular weight of 242.36 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,5aS,6S,8R,8aR,8bR)-5,6,8-tris(ethenyl)-4a,5,5a,6,7,8,8a,8b-octahydro-3H-pentaleno[2,1-b]pyran is sourced from PubChem (CID 155929365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).