[(1R,3aS,7aR)-3-methylidene-1,2,3a,4,5,6,7,7a-octahydroinden-1-yl] (2R)-2-(4-fluorophenoxy)propanoate

C19H23FO3 — CID 10448585

IUPAC[(1R,3aS,7aR)-3-methylidene-1,2,3a,4,5,6,7,7a-octahydroinden-1-yl] (2R)-2-(4-fluorophenoxy)propanoate
SMILESC=C1C[C@@H](OC(=O)[C@@H](C)Oc2ccc(F)cc2)[C@@H]2CCCC[C@H]12
InChIInChI=1S/C19H23FO3/c1-12-11-18(17-6-4-3-5-16(12)17)23-19(21)13(2)22-15-9-7-14(20)8-10-15/h7-10,13,16-18H,1,3-6,11H2,2H3/t13-,16-,17-,18-/m1/s1
InChIKeyLCNPXNYBVXBLAP-BNEJOLLZSA-N
MW318.39 g/mol
LogP4.27
Rot. Bonds4

About [(1R,3aS,7aR)-3-methylidene-1,2,3a,4,5,6,7,7a-octahydroinden-1-yl] (2R)-2-(4-fluorophenoxy)propanoate

[(1R,3aS,7aR)-3-methylidene-1,2,3a,4,5,6,7,7a-octahydroinden-1-yl] (2R)-2-(4-fluorophenoxy)propanoate (PubChem CID 10448585) has the molecular formula C19H23FO3 and a molecular weight of 318.39 g/mol. Its IUPAC name is [(1R,3aS,7aR)-3-methylidene-1,2,3a,4,5,6,7,7a-octahydroinden-1-yl] (2R)-2-(4-fluorophenoxy)propanoate.

Molecular Properties

Compound Name[(1R,3aS,7aR)-3-methylidene-1,2,3a,4,5,6,7,7a-octahydroinden-1-yl] (2R)-2-(4-fluorophenoxy)propanoate
PubChem CID10448585
Molecular FormulaC19H23FO3
Molecular Weight318.39 g/mol
Exact Mass318.16
IUPAC Name[(1R,3aS,7aR)-3-methylidene-1,2,3a,4,5,6,7,7a-octahydroinden-1-yl] (2R)-2-(4-fluorophenoxy)propanoate
SMILESC=C1C[C@@H](OC(=O)[C@@H](C)Oc2ccc(F)cc2)[C@@H]2CCCC[C@H]12
InChIInChI=1S/C19H23FO3/c1-12-11-18(17-6-4-3-5-16(12)17)23-19(21)13(2)22-15-9-7-14(20)8-10-15/h7-10,13,16-18H,1,3-6,11H2,2H3/t13-,16-,17-,18-/m1/s1
InChIKeyLCNPXNYBVXBLAP-BNEJOLLZSA-N
XLogP4.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 54.27
H-Bond Donors ≤ 50
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 [(1R,3aS,7aR)-3-methylidene-1,2,3a,4,5,6,7,7a-octahydroinden-1-yl] (2R)-2-(4-fluorophenoxy)propanoate?
The IUPAC name of [(1R,3aS,7aR)-3-methylidene-1,2,3a,4,5,6,7,7a-octahydroinden-1-yl] (2R)-2-(4-fluorophenoxy)propanoate (CID 10448585) is [(1R,3aS,7aR)-3-methylidene-1,2,3a,4,5,6,7,7a-octahydroinden-1-yl] (2R)-2-(4-fluorophenoxy)propanoate.
What is the SMILES notation for [(1R,3aS,7aR)-3-methylidene-1,2,3a,4,5,6,7,7a-octahydroinden-1-yl] (2R)-2-(4-fluorophenoxy)propanoate?
The canonical SMILES for [(1R,3aS,7aR)-3-methylidene-1,2,3a,4,5,6,7,7a-octahydroinden-1-yl] (2R)-2-(4-fluorophenoxy)propanoate is C=C1C[C@@H](OC(=O)[C@@H](C)Oc2ccc(F)cc2)[C@@H]2CCCC[C@H]12.
What is the InChIKey of [(1R,3aS,7aR)-3-methylidene-1,2,3a,4,5,6,7,7a-octahydroinden-1-yl] (2R)-2-(4-fluorophenoxy)propanoate?
The InChIKey is LCNPXNYBVXBLAP-BNEJOLLZSA-N. The full InChI is InChI=1S/C19H23FO3/c1-12-11-18(17-6-4-3-5-16(12)17)23-19(21)13(2)22-15-9-7-14(20)8-10-15/h7-10,13,16-18H,1,3-6,11H2,2H3/t13-,16-,17-,18-/m1/s1.
What are the key properties of [(1R,3aS,7aR)-3-methylidene-1,2,3a,4,5,6,7,7a-octahydroinden-1-yl] (2R)-2-(4-fluorophenoxy)propanoate?
[(1R,3aS,7aR)-3-methylidene-1,2,3a,4,5,6,7,7a-octahydroinden-1-yl] (2R)-2-(4-fluorophenoxy)propanoate has a molecular weight of 318.39 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aS,7aR)-3-methylidene-1,2,3a,4,5,6,7,7a-octahydroinden-1-yl] (2R)-2-(4-fluorophenoxy)propanoate is sourced from PubChem (CID 10448585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).