ethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-7-oxo-2-phenyl-6-oxabicyclo[3.2.0]heptane-3-carboxylate

C18H22O5 — CID 25208649

IUPACethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-7-oxo-2-phenyl-6-oxabicyclo[3.2.0]heptane-3-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@]2(C(C)(C)O)OC(=O)[C@H]2[C@@H]1c1ccccc1
InChIInChI=1S/C18H22O5/c1-4-22-15(19)12-10-18(17(2,3)21)14(16(20)23-18)13(12)11-8-6-5-7-9-11/h5-9,12-14,21H,4,10H2,1-3H3/t12-,13-,14-,18-/m1/s1
InChIKeyYOLJKEQRCNYXRN-UHQDVWGKSA-N
MW318.37 g/mol
LogP2.04
Rot. Bonds4

About ethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-7-oxo-2-phenyl-6-oxabicyclo[3.2.0]heptane-3-carboxylate

ethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-7-oxo-2-phenyl-6-oxabicyclo[3.2.0]heptane-3-carboxylate (PubChem CID 25208649) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is ethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-7-oxo-2-phenyl-6-oxabicyclo[3.2.0]heptane-3-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-7-oxo-2-phenyl-6-oxabicyclo[3.2.0]heptane-3-carboxylate
PubChem CID25208649
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Nameethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-7-oxo-2-phenyl-6-oxabicyclo[3.2.0]heptane-3-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@]2(C(C)(C)O)OC(=O)[C@H]2[C@@H]1c1ccccc1
InChIInChI=1S/C18H22O5/c1-4-22-15(19)12-10-18(17(2,3)21)14(16(20)23-18)13(12)11-8-6-5-7-9-11/h5-9,12-14,21H,4,10H2,1-3H3/t12-,13-,14-,18-/m1/s1
InChIKeyYOLJKEQRCNYXRN-UHQDVWGKSA-N
XLogP2.04
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3aS,5R,6R,6aS)-3a-hydroxy-3,3-dimethyl-1-oxo-6-phenyl-4,5,6,6a-tetrahydrocyclopenta[c]furan-5-carboxylate
CID 25208652
Dimethy 5-methyl-7-oxo-2-phenyl-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730028
ethyl (1S,2R,4S)-2-benzyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate
CID 154714519
dimethyl (1R,4R,5S)-7-oxo-4-phenyl-5-(2-phenylethyl)-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate
CID 166439363
dimethyl (1R,4R,5S)-5-methyl-7-oxo-4-phenyl-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate
CID 166439613
ethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-7-oxo-2-[4-(trifluoromethyl)phenyl]-6-oxabicyclo[3.2.0]heptane-3-carboxylate
CID 102283067
(1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-2-phenyl-3-[4-(trifluoromethyl)phenyl]-6-oxabicyclo[3.2.0]heptan-7-one
CID 102283072
4-[[(2R,3aR,4S,5S,6aS)-5-hydroxy-4-(4-phenylbutanoyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanoic acid
CID 56977105
ethyl 2-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopentyl]acetate
CID 57603492
[(3R)-1-[(1R,2R,5R)-2-ethyl-5-hydroxy-3-oxocyclopentyl]-5-phenylpentan-3-yl] acetate
CID 67427471
methyl (2R)-2-[(3R,4S,5S)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]-3-phenylpropanoate
CID 70604580
2-[(3S)-3-acetyloxy-3-[(2R,3R)-3-hydroxy-2-phenylbutyl]oxetan-2-yl]acetic acid
CID 118067747

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-7-oxo-2-phenyl-6-oxabicyclo[3.2.0]heptane-3-carboxylate?
The IUPAC name of ethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-7-oxo-2-phenyl-6-oxabicyclo[3.2.0]heptane-3-carboxylate (CID 25208649) is ethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-7-oxo-2-phenyl-6-oxabicyclo[3.2.0]heptane-3-carboxylate.
What is the SMILES notation for ethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-7-oxo-2-phenyl-6-oxabicyclo[3.2.0]heptane-3-carboxylate?
The canonical SMILES for ethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-7-oxo-2-phenyl-6-oxabicyclo[3.2.0]heptane-3-carboxylate is CCOC(=O)[C@@H]1C[C@@]2(C(C)(C)O)OC(=O)[C@H]2[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-7-oxo-2-phenyl-6-oxabicyclo[3.2.0]heptane-3-carboxylate?
The InChIKey is YOLJKEQRCNYXRN-UHQDVWGKSA-N. The full InChI is InChI=1S/C18H22O5/c1-4-22-15(19)12-10-18(17(2,3)21)14(16(20)23-18)13(12)11-8-6-5-7-9-11/h5-9,12-14,21H,4,10H2,1-3H3/t12-,13-,14-,18-/m1/s1.
What are the key properties of ethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-7-oxo-2-phenyl-6-oxabicyclo[3.2.0]heptane-3-carboxylate?
ethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-7-oxo-2-phenyl-6-oxabicyclo[3.2.0]heptane-3-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-7-oxo-2-phenyl-6-oxabicyclo[3.2.0]heptane-3-carboxylate is sourced from PubChem (CID 25208649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).