(1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-methylidene-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane

C18H23FO2 — CID 172571332

IUPAC(1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-methylidene-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
SMILESC=C1C[C@]2(C)O[C@@]1(C(C)C)C[C@H]2OCc1ccccc1F
InChIInChI=1S/C18H23FO2/c1-12(2)18-10-16(17(4,21-18)9-13(18)3)20-11-14-7-5-6-8-15(14)19/h5-8,12,16H,3,9-11H2,1-2,4H3/t16-,17+,18-/m1/s1
InChIKeyDDHCWPOTDPTNDK-FGTMMUONSA-N
MW290.38 g/mol
LogP4.24
Rot. Bonds4

About (1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-methylidene-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane

(1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-methylidene-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane (PubChem CID 172571332) has the molecular formula C18H23FO2 and a molecular weight of 290.38 g/mol. Its IUPAC name is (1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-methylidene-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-methylidene-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
PubChem CID172571332
Molecular FormulaC18H23FO2
Molecular Weight290.38 g/mol
Exact Mass290.17
IUPAC Name(1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-methylidene-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
SMILESC=C1C[C@]2(C)O[C@@]1(C(C)C)C[C@H]2OCc1ccccc1F
InChIInChI=1S/C18H23FO2/c1-12(2)18-10-16(17(4,21-18)9-13(18)3)20-11-14-7-5-6-8-15(14)19/h5-8,12,16H,3,9-11H2,1-2,4H3/t16-,17+,18-/m1/s1
InChIKeyDDHCWPOTDPTNDK-FGTMMUONSA-N
XLogP4.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-methylidene-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-methylidene-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane (CID 172571332) is (1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-methylidene-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-methylidene-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-methylidene-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane is C=C1C[C@]2(C)O[C@@]1(C(C)C)C[C@H]2OCc1ccccc1F.
What is the InChIKey of (1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-methylidene-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The InChIKey is DDHCWPOTDPTNDK-FGTMMUONSA-N. The full InChI is InChI=1S/C18H23FO2/c1-12(2)18-10-16(17(4,21-18)9-13(18)3)20-11-14-7-5-6-8-15(14)19/h5-8,12,16H,3,9-11H2,1-2,4H3/t16-,17+,18-/m1/s1.
What are the key properties of (1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-methylidene-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
(1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-methylidene-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane has a molecular weight of 290.38 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-methylidene-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 172571332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).