(1R,4aS,8aS)-6-fluoro-1-heptyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene

C16H29FO — CID 154716801

IUPAC(1R,4aS,8aS)-6-fluoro-1-heptyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene
SMILESCCCCCCC[C@H]1OCC[C@H]2CC(F)CC[C@@H]21
InChIInChI=1S/C16H29FO/c1-2-3-4-5-6-7-16-15-9-8-14(17)12-13(15)10-11-18-16/h13-16H,2-12H2,1H3/t13-,14?,15-,16+/m0/s1
InChIKeyKEFBCQFXLJBQPJ-HNSVSWJLSA-N
MW256.40 g/mol
LogP4.89
Rot. Bonds6

About (1R,4aS,8aS)-6-fluoro-1-heptyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene

(1R,4aS,8aS)-6-fluoro-1-heptyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene (PubChem CID 154716801) has the molecular formula C16H29FO and a molecular weight of 256.40 g/mol. Its IUPAC name is (1R,4aS,8aS)-6-fluoro-1-heptyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene.

Molecular Properties

Compound Name(1R,4aS,8aS)-6-fluoro-1-heptyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene
PubChem CID154716801
Molecular FormulaC16H29FO
Molecular Weight256.40 g/mol
Exact Mass256.22
IUPAC Name(1R,4aS,8aS)-6-fluoro-1-heptyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene
SMILESCCCCCCC[C@H]1OCC[C@H]2CC(F)CC[C@@H]21
InChIInChI=1S/C16H29FO/c1-2-3-4-5-6-7-16-15-9-8-14(17)12-13(15)10-11-18-16/h13-16H,2-12H2,1H3/t13-,14?,15-,16+/m0/s1
InChIKeyKEFBCQFXLJBQPJ-HNSVSWJLSA-N
XLogP4.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.40
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,4aS,8aS)-6-fluoro-1-heptyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,8aS)-6-fluoro-1-heptyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene?
The IUPAC name of (1R,4aS,8aS)-6-fluoro-1-heptyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene (CID 154716801) is (1R,4aS,8aS)-6-fluoro-1-heptyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene.
What is the SMILES notation for (1R,4aS,8aS)-6-fluoro-1-heptyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene?
The canonical SMILES for (1R,4aS,8aS)-6-fluoro-1-heptyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene is CCCCCCC[C@H]1OCC[C@H]2CC(F)CC[C@@H]21.
What is the InChIKey of (1R,4aS,8aS)-6-fluoro-1-heptyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene?
The InChIKey is KEFBCQFXLJBQPJ-HNSVSWJLSA-N. The full InChI is InChI=1S/C16H29FO/c1-2-3-4-5-6-7-16-15-9-8-14(17)12-13(15)10-11-18-16/h13-16H,2-12H2,1H3/t13-,14?,15-,16+/m0/s1.
What are the key properties of (1R,4aS,8aS)-6-fluoro-1-heptyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene?
(1R,4aS,8aS)-6-fluoro-1-heptyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene has a molecular weight of 256.40 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,8aS)-6-fluoro-1-heptyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene is sourced from PubChem (CID 154716801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).