(2R,4R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2-[(E)-prop-1-enyl]-2,3,4a,5,6,7,8,8a-octahydrochromene

C14H23FO — CID 154573994

IUPAC(2R,4R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2-[(E)-prop-1-enyl]-2,3,4a,5,6,7,8,8a-octahydrochromene
SMILESC/C=C/[C@H]1C[C@@](C)(F)[C@@H]2CC[C@@H](C)C[C@H]2O1
InChIInChI=1S/C14H23FO/c1-4-5-11-9-14(3,15)12-7-6-10(2)8-13(12)16-11/h4-5,10-13H,6-9H2,1-3H3/b5-4+/t10-,11+,12-,13-,14-/m1/s1
InChIKeyYKYKNPOERXOVPI-JVDHLBIQSA-N
MW226.33 g/mol
LogP3.88
Rot. Bonds1

About (2R,4R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2-[(E)-prop-1-enyl]-2,3,4a,5,6,7,8,8a-octahydrochromene

(2R,4R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2-[(E)-prop-1-enyl]-2,3,4a,5,6,7,8,8a-octahydrochromene (PubChem CID 154573994) has the molecular formula C14H23FO and a molecular weight of 226.33 g/mol. Its IUPAC name is (2R,4R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2-[(E)-prop-1-enyl]-2,3,4a,5,6,7,8,8a-octahydrochromene.

Molecular Properties

Compound Name(2R,4R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2-[(E)-prop-1-enyl]-2,3,4a,5,6,7,8,8a-octahydrochromene
PubChem CID154573994
Molecular FormulaC14H23FO
Molecular Weight226.33 g/mol
Exact Mass226.17
IUPAC Name(2R,4R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2-[(E)-prop-1-enyl]-2,3,4a,5,6,7,8,8a-octahydrochromene
SMILESC/C=C/[C@H]1C[C@@](C)(F)[C@@H]2CC[C@@H](C)C[C@H]2O1
InChIInChI=1S/C14H23FO/c1-4-5-11-9-14(3,15)12-7-6-10(2)8-13(12)16-11/h4-5,10-13H,6-9H2,1-3H3/b5-4+/t10-,11+,12-,13-,14-/m1/s1
InChIKeyYKYKNPOERXOVPI-JVDHLBIQSA-N
XLogP3.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.33
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2R,4R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2-[(E)-prop-1-enyl]-2,3,4a,5,6,7,8,8a-octahydrochromene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2-[(E)-prop-1-enyl]-2,3,4a,5,6,7,8,8a-octahydrochromene?
The IUPAC name of (2R,4R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2-[(E)-prop-1-enyl]-2,3,4a,5,6,7,8,8a-octahydrochromene (CID 154573994) is (2R,4R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2-[(E)-prop-1-enyl]-2,3,4a,5,6,7,8,8a-octahydrochromene.
What is the SMILES notation for (2R,4R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2-[(E)-prop-1-enyl]-2,3,4a,5,6,7,8,8a-octahydrochromene?
The canonical SMILES for (2R,4R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2-[(E)-prop-1-enyl]-2,3,4a,5,6,7,8,8a-octahydrochromene is C/C=C/[C@H]1C[C@@](C)(F)[C@@H]2CC[C@@H](C)C[C@H]2O1.
What is the InChIKey of (2R,4R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2-[(E)-prop-1-enyl]-2,3,4a,5,6,7,8,8a-octahydrochromene?
The InChIKey is YKYKNPOERXOVPI-JVDHLBIQSA-N. The full InChI is InChI=1S/C14H23FO/c1-4-5-11-9-14(3,15)12-7-6-10(2)8-13(12)16-11/h4-5,10-13H,6-9H2,1-3H3/b5-4+/t10-,11+,12-,13-,14-/m1/s1.
What are the key properties of (2R,4R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2-[(E)-prop-1-enyl]-2,3,4a,5,6,7,8,8a-octahydrochromene?
(2R,4R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2-[(E)-prop-1-enyl]-2,3,4a,5,6,7,8,8a-octahydrochromene has a molecular weight of 226.33 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,4aR,7R,8aR)-4-fluoro-4,7-dimethyl-2-[(E)-prop-1-enyl]-2,3,4a,5,6,7,8,8a-octahydrochromene is sourced from PubChem (CID 154573994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).