[(1S,2S,3R,4R,5R)-3-hydroxy-4-(1-phenylethoxy)-8-oxabicyclo[3.2.1]oct-6-en-2-yl] 2,2-dimethylpropanoate

C20H26O5 — CID 102377687

IUPAC[(1S,2S,3R,4R,5R)-3-hydroxy-4-(1-phenylethoxy)-8-oxabicyclo[3.2.1]oct-6-en-2-yl] 2,2-dimethylpropanoate
SMILESCC(O[C@@H]1[C@@H](O)[C@H](OC(=O)C(C)(C)C)[C@@H]2C=C[C@H]1O2)c1ccccc1
InChIInChI=1S/C20H26O5/c1-12(13-8-6-5-7-9-13)23-17-14-10-11-15(24-14)18(16(17)21)25-19(22)20(2,3)4/h5-12,14-18,21H,1-4H3/t12?,14-,15+,16-,17+,18-/m1/s1
InChIKeyBTWYVVVIECXMTF-XAXVOUTHSA-N
MW346.42 g/mol
LogP2.79
Rot. Bonds4

About [(1S,2S,3R,4R,5R)-3-hydroxy-4-(1-phenylethoxy)-8-oxabicyclo[3.2.1]oct-6-en-2-yl] 2,2-dimethylpropanoate

[(1S,2S,3R,4R,5R)-3-hydroxy-4-(1-phenylethoxy)-8-oxabicyclo[3.2.1]oct-6-en-2-yl] 2,2-dimethylpropanoate (PubChem CID 102377687) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is [(1S,2S,3R,4R,5R)-3-hydroxy-4-(1-phenylethoxy)-8-oxabicyclo[3.2.1]oct-6-en-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,2S,3R,4R,5R)-3-hydroxy-4-(1-phenylethoxy)-8-oxabicyclo[3.2.1]oct-6-en-2-yl] 2,2-dimethylpropanoate
PubChem CID102377687
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name[(1S,2S,3R,4R,5R)-3-hydroxy-4-(1-phenylethoxy)-8-oxabicyclo[3.2.1]oct-6-en-2-yl] 2,2-dimethylpropanoate
SMILESCC(O[C@@H]1[C@@H](O)[C@H](OC(=O)C(C)(C)C)[C@@H]2C=C[C@H]1O2)c1ccccc1
InChIInChI=1S/C20H26O5/c1-12(13-8-6-5-7-9-13)23-17-14-10-11-15(24-14)18(16(17)21)25-19(22)20(2,3)4/h5-12,14-18,21H,1-4H3/t12?,14-,15+,16-,17+,18-/m1/s1
InChIKeyBTWYVVVIECXMTF-XAXVOUTHSA-N
XLogP2.79
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 2,2-dimethylpropanoate
CID 101210422
(1R,2S,5R)-2-[(1S)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11564997
bis(1-phenylethyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 87273977
[(2S,3S,4R,5S)-5-(2,2-dimethylpropanoyloxy)-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 154702130
[(2R,4R,5S,6R)-3,4-bis(2,2-dimethylpropanoyloxy)-5-hydroxy-6-(4-phenylmethoxyphenyl)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 134953671
1-(1-phenylethoxy)piperidin-4-ol
CID 141020103
2,2-dimethylpropyl 1-phenylethyl carbonate
CID 162779027
methyl (2S,3S,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanyloxane-2-carboxylate
CID 11467013
tert-butyl (1S,5R)-3-(1-phenylethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 11278980
[(2R,3R,4S,5R,6R)-5-hydroxy-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 102271709
[(2R,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-5-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-phenylmethoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 11093666
[(1E,3Z)-2-methyl-1-[(1S)-1-phenylethoxy]penta-1,3-dien-3-yl] 2,2-dimethylpropanoate
CID 44552071

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R,5R)-3-hydroxy-4-(1-phenylethoxy)-8-oxabicyclo[3.2.1]oct-6-en-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(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) is [(1S,2S,3R,4R,5R)-3-hydroxy-4-(1-phenylethoxy)-8-oxabicyclo[3.2.1]oct-6-en-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,2S,3R,4R,5R)-3-hydroxy-4-(1-phenylethoxy)-8-oxabicyclo[3.2.1]oct-6-en-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,2S,3R,4R,5R)-3-hydroxy-4-(1-phenylethoxy)-8-oxabicyclo[3.2.1]oct-6-en-2-yl] 2,2-dimethylpropanoate is CC(O[C@@H]1[C@@H](O)[C@H](OC(=O)C(C)(C)C)[C@@H]2C=C[C@H]1O2)c1ccccc1.
What is the InChIKey of [(1S,2S,3R,4R,5R)-3-hydroxy-4-(1-phenylethoxy)-8-oxabicyclo[3.2.1]oct-6-en-2-yl] 2,2-dimethylpropanoate?
The InChIKey is BTWYVVVIECXMTF-XAXVOUTHSA-N. The full InChI is InChI=1S/C20H26O5/c1-12(13-8-6-5-7-9-13)23-17-14-10-11-15(24-14)18(16(17)21)25-19(22)20(2,3)4/h5-12,14-18,21H,1-4H3/t12?,14-,15+,16-,17+,18-/m1/s1.
What are the key properties of [(1S,2S,3R,4R,5R)-3-hydroxy-4-(1-phenylethoxy)-8-oxabicyclo[3.2.1]oct-6-en-2-yl] 2,2-dimethylpropanoate?
[(1S,2S,3R,4R,5R)-3-hydroxy-4-(1-phenylethoxy)-8-oxabicyclo[3.2.1]oct-6-en-2-yl] 2,2-dimethylpropanoate has a molecular weight of 346.42 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4R,5R)-3-hydroxy-4-(1-phenylethoxy)-8-oxabicyclo[3.2.1]oct-6-en-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 102377687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).