ethyl (1S,6R,8S)-8-phenyl-7-oxabicyclo[4.2.0]octane-8-carboxylate

C16H20O3 — CID 102068340

IUPACethyl (1S,6R,8S)-8-phenyl-7-oxabicyclo[4.2.0]octane-8-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)O[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C16H20O3/c1-2-18-15(17)16(12-8-4-3-5-9-12)13-10-6-7-11-14(13)19-16/h3-5,8-9,13-14H,2,6-7,10-11H2,1H3/t13-,14+,16+/m0/s1
InChIKeyIVBGEQSZGHUGRF-SQWLQELKSA-N
MW260.33 g/mol
LogP3.03
Rot. Bonds3

About ethyl (1S,6R,8S)-8-phenyl-7-oxabicyclo[4.2.0]octane-8-carboxylate

ethyl (1S,6R,8S)-8-phenyl-7-oxabicyclo[4.2.0]octane-8-carboxylate (PubChem CID 102068340) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is ethyl (1S,6R,8S)-8-phenyl-7-oxabicyclo[4.2.0]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6R,8S)-8-phenyl-7-oxabicyclo[4.2.0]octane-8-carboxylate
PubChem CID102068340
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Nameethyl (1S,6R,8S)-8-phenyl-7-oxabicyclo[4.2.0]octane-8-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)O[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C16H20O3/c1-2-18-15(17)16(12-8-4-3-5-9-12)13-10-6-7-11-14(13)19-16/h3-5,8-9,13-14H,2,6-7,10-11H2,1H3/t13-,14+,16+/m0/s1
InChIKeyIVBGEQSZGHUGRF-SQWLQELKSA-N
XLogP3.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2,3-diphenyloxirane-2-carboxylate
CID 12916722
diethyl (2R,3S)-2-phenyloxirane-2,3-dicarboxylate
CID 132536299
(1S,8S)-10,10-diphenyl-9-oxabicyclo[6.2.0]decane
CID 101105707
ethyl 2-(methylamino)-1-phenylcyclohexane-1-carboxylate
CID 91750699
ethyl (1S,5S,6R)-1-phenylbicyclo[3.1.0]hexane-6-carboxylate
CID 125469612
ethyl (1S,6S)-7-methylbicyclo[4.1.0]heptane-7-carboxylate
CID 6932755
diethyl (1S,5R,7R,11S)-5-phenyl-2-oxa-3-azatricyclo[5.3.1.04,11]undec-3-ene-6,6-dicarboxylate
CID 100971867
methyl 7-phenylbicyclo[4.1.0]heptane-7-carboxylate
CID 22084933
ethyl 2-ethyl-1-phenylcyclopropane-1-carboxylate
CID 13245327
ethyl 2-phenyl-1-propylcyclohexane-1-carboxylate
CID 70449516
ethyl 5,5-diphenyl-2-(2-phenylethyl)-1,3-dioxane-2-carboxylate
CID 141017427
ethyl 2-phenyl-1,3-dihydroindene-2-carboxylate
CID 118559917

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,6R,8S)-8-phenyl-7-oxabicyclo[4.2.0]octane-8-carboxylate?
The IUPAC name of ethyl (1S,6R,8S)-8-phenyl-7-oxabicyclo[4.2.0]octane-8-carboxylate (CID 102068340) is ethyl (1S,6R,8S)-8-phenyl-7-oxabicyclo[4.2.0]octane-8-carboxylate.
What is the SMILES notation for ethyl (1S,6R,8S)-8-phenyl-7-oxabicyclo[4.2.0]octane-8-carboxylate?
The canonical SMILES for ethyl (1S,6R,8S)-8-phenyl-7-oxabicyclo[4.2.0]octane-8-carboxylate is CCOC(=O)[C@]1(c2ccccc2)O[C@@H]2CCCC[C@@H]21.
What is the InChIKey of ethyl (1S,6R,8S)-8-phenyl-7-oxabicyclo[4.2.0]octane-8-carboxylate?
The InChIKey is IVBGEQSZGHUGRF-SQWLQELKSA-N. The full InChI is InChI=1S/C16H20O3/c1-2-18-15(17)16(12-8-4-3-5-9-12)13-10-6-7-11-14(13)19-16/h3-5,8-9,13-14H,2,6-7,10-11H2,1H3/t13-,14+,16+/m0/s1.
What are the key properties of ethyl (1S,6R,8S)-8-phenyl-7-oxabicyclo[4.2.0]octane-8-carboxylate?
ethyl (1S,6R,8S)-8-phenyl-7-oxabicyclo[4.2.0]octane-8-carboxylate has a molecular weight of 260.33 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,6R,8S)-8-phenyl-7-oxabicyclo[4.2.0]octane-8-carboxylate is sourced from PubChem (CID 102068340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).