(1R,2S,5R)-2-[(1S)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-3-one

C15H16O3 — CID 11564997

IUPAC(1R,2S,5R)-2-[(1S)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@H](O[C@@H]1C(=O)C[C@@H]2C=C[C@H]1O2)c1ccccc1
InChIInChI=1S/C15H16O3/c1-10(11-5-3-2-4-6-11)17-15-13(16)9-12-7-8-14(15)18-12/h2-8,10,12,14-15H,9H2,1H3/t10-,12-,14+,15+/m0/s1
InChIKeyQSAXEMQNLMQHIE-OBCWZRDOSA-N
MW244.29 g/mol
LogP2.43
Rot. Bonds3

About (1R,2S,5R)-2-[(1S)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1R,2S,5R)-2-[(1S)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 11564997) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is (1R,2S,5R)-2-[(1S)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,2S,5R)-2-[(1S)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID11564997
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name(1R,2S,5R)-2-[(1S)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@H](O[C@@H]1C(=O)C[C@@H]2C=C[C@H]1O2)c1ccccc1
InChIInChI=1S/C15H16O3/c1-10(11-5-3-2-4-6-11)17-15-13(16)9-12-7-8-14(15)18-12/h2-8,10,12,14-15H,9H2,1H3/t10-,12-,14+,15+/m0/s1
InChIKeyQSAXEMQNLMQHIE-OBCWZRDOSA-N
XLogP2.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,5R)-6,7-dibromo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134932788
[(1S,2S,3R,4R,5R)-3-hydroxy-4-(1-phenylethoxy)-8-oxabicyclo[3.2.1]oct-6-en-2-yl] 2,2-dimethylpropanoate
CID 102377687
1-(3-bromo-2,2-diethylcyclobutyl)oxyethylbenzene
CID 66344244
(1S,4S)-N-(1-phenylethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-imine
CID 11218140
(5S)-1-methyl-5-[(1S)-1-phenylethoxy]imidazolidine-2,4-dione
CID 58733901
1-bromo-2-(1-phenylethoxy)cycloheptane
CID 55193248
4-(1-phenylethoxy)-3,4,4a,9a-tetrahydro-1H-anthracene-2,9,10-trione
CID 3616723
bis(1-phenylethyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 87273977
3,4-bis(1-phenylethoxy)cyclobut-3-ene-1,2-dione
CID 18352407
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
3-benzhydryl-2-methylcyclobutan-1-one
CID 13283418
2-[(1S)-1-phenylethyl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole
CID 91570154

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-2-[(1S)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,2S,5R)-2-[(1S)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 11564997) is (1R,2S,5R)-2-[(1S)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,2S,5R)-2-[(1S)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,2S,5R)-2-[(1S)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-3-one is C[C@H](O[C@@H]1C(=O)C[C@@H]2C=C[C@H]1O2)c1ccccc1.
What is the InChIKey of (1R,2S,5R)-2-[(1S)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is QSAXEMQNLMQHIE-OBCWZRDOSA-N. The full InChI is InChI=1S/C15H16O3/c1-10(11-5-3-2-4-6-11)17-15-13(16)9-12-7-8-14(15)18-12/h2-8,10,12,14-15H,9H2,1H3/t10-,12-,14+,15+/m0/s1.
What are the key properties of (1R,2S,5R)-2-[(1S)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1R,2S,5R)-2-[(1S)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 244.29 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-2-[(1S)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 11564997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).