(E)-3-[(1S,5R,6S)-6-(4-fluorophenyl)-2,2-dimethyl-3-oxabicyclo[3.1.0]hexan-1-yl]-1-phenylprop-2-en-1-one

C22H21FO2 — CID 154714175

IUPAC(E)-3-[(1S,5R,6S)-6-(4-fluorophenyl)-2,2-dimethyl-3-oxabicyclo[3.1.0]hexan-1-yl]-1-phenylprop-2-en-1-one
SMILESCC1(C)OC[C@@H]2[C@@H](c3ccc(F)cc3)[C@@]21/C=C/C(=O)c1ccccc1
InChIInChI=1S/C22H21FO2/c1-21(2)22(13-12-19(24)15-6-4-3-5-7-15)18(14-25-21)20(22)16-8-10-17(23)11-9-16/h3-13,18,20H,14H2,1-2H3/b13-12+/t18-,20-,22-/m1/s1
InChIKeyMWDGUXPSPBHSAD-MKUBILRDSA-N
MW336.41 g/mol
LogP4.77
Rot. Bonds4

About (E)-3-[(1S,5R,6S)-6-(4-fluorophenyl)-2,2-dimethyl-3-oxabicyclo[3.1.0]hexan-1-yl]-1-phenylprop-2-en-1-one

(E)-3-[(1S,5R,6S)-6-(4-fluorophenyl)-2,2-dimethyl-3-oxabicyclo[3.1.0]hexan-1-yl]-1-phenylprop-2-en-1-one (PubChem CID 154714175) has the molecular formula C22H21FO2 and a molecular weight of 336.41 g/mol. Its IUPAC name is (E)-3-[(1S,5R,6S)-6-(4-fluorophenyl)-2,2-dimethyl-3-oxabicyclo[3.1.0]hexan-1-yl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[(1S,5R,6S)-6-(4-fluorophenyl)-2,2-dimethyl-3-oxabicyclo[3.1.0]hexan-1-yl]-1-phenylprop-2-en-1-one
PubChem CID154714175
Molecular FormulaC22H21FO2
Molecular Weight336.41 g/mol
Exact Mass336.15
IUPAC Name(E)-3-[(1S,5R,6S)-6-(4-fluorophenyl)-2,2-dimethyl-3-oxabicyclo[3.1.0]hexan-1-yl]-1-phenylprop-2-en-1-one
SMILESCC1(C)OC[C@@H]2[C@@H](c3ccc(F)cc3)[C@@]21/C=C/C(=O)c1ccccc1
InChIInChI=1S/C22H21FO2/c1-21(2)22(13-12-19(24)15-6-4-3-5-7-15)18(14-25-21)20(22)16-8-10-17(23)11-9-16/h3-13,18,20H,14H2,1-2H3/b13-12+/t18-,20-,22-/m1/s1
InChIKeyMWDGUXPSPBHSAD-MKUBILRDSA-N
XLogP4.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-Ethyl-3-(3-fluorophenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone
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[4-Ethyl-3-(2-fluorophenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone
CID 73353498
[4-Ethyl-3-(4-fluorophenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone
CID 73354990
(3R)-3-(4-fluorobenzoyl)-3-phenyloxolan-2-one
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[(5R,6R,6aR)-6-(4-fluorophenyl)-3,3-dimethyl-1,5,6,6a-tetrahydrocyclopenta[c]furan-5-yl]-phenylmethanone
CID 154715211
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CID 162408126
[(2S,3S)-3-fluoro-5,5-dimethyl-2-phenyloxan-2-yl]-phenylmethanone
CID 176438644
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[4-(Oxan-4-yl)phenyl]-phenylmethanone
CID 135328744
3-(Oxolan-2-yl)-1,3-diphenylpropan-1-one
CID 154715080
1-[4-[4-(4-Decoxycyclohexyl)-2-fluorophenyl]phenyl]ethanone
CID 20265505
1-[4-[2-Fluoro-4-(4-heptoxycyclohexyl)phenyl]phenyl]ethanone
CID 20265509

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1S,5R,6S)-6-(4-fluorophenyl)-2,2-dimethyl-3-oxabicyclo[3.1.0]hexan-1-yl]-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-[(1S,5R,6S)-6-(4-fluorophenyl)-2,2-dimethyl-3-oxabicyclo[3.1.0]hexan-1-yl]-1-phenylprop-2-en-1-one (CID 154714175) is (E)-3-[(1S,5R,6S)-6-(4-fluorophenyl)-2,2-dimethyl-3-oxabicyclo[3.1.0]hexan-1-yl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[(1S,5R,6S)-6-(4-fluorophenyl)-2,2-dimethyl-3-oxabicyclo[3.1.0]hexan-1-yl]-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-[(1S,5R,6S)-6-(4-fluorophenyl)-2,2-dimethyl-3-oxabicyclo[3.1.0]hexan-1-yl]-1-phenylprop-2-en-1-one is CC1(C)OC[C@@H]2[C@@H](c3ccc(F)cc3)[C@@]21/C=C/C(=O)c1ccccc1.
What is the InChIKey of (E)-3-[(1S,5R,6S)-6-(4-fluorophenyl)-2,2-dimethyl-3-oxabicyclo[3.1.0]hexan-1-yl]-1-phenylprop-2-en-1-one?
The InChIKey is MWDGUXPSPBHSAD-MKUBILRDSA-N. The full InChI is InChI=1S/C22H21FO2/c1-21(2)22(13-12-19(24)15-6-4-3-5-7-15)18(14-25-21)20(22)16-8-10-17(23)11-9-16/h3-13,18,20H,14H2,1-2H3/b13-12+/t18-,20-,22-/m1/s1.
What are the key properties of (E)-3-[(1S,5R,6S)-6-(4-fluorophenyl)-2,2-dimethyl-3-oxabicyclo[3.1.0]hexan-1-yl]-1-phenylprop-2-en-1-one?
(E)-3-[(1S,5R,6S)-6-(4-fluorophenyl)-2,2-dimethyl-3-oxabicyclo[3.1.0]hexan-1-yl]-1-phenylprop-2-en-1-one has a molecular weight of 336.41 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(1S,5R,6S)-6-(4-fluorophenyl)-2,2-dimethyl-3-oxabicyclo[3.1.0]hexan-1-yl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 154714175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).