(1S,4R,5S,7S)-1-ethyl-7-phenylmethoxy-2-oxabicyclo[2.2.1]heptan-5-ol

C15H20O3 — CID 158067910

IUPAC(1S,4R,5S,7S)-1-ethyl-7-phenylmethoxy-2-oxabicyclo[2.2.1]heptan-5-ol
SMILESCC[C@@]12C[C@H](O)[C@@H](CO1)[C@@H]2OCc1ccccc1
InChIInChI=1S/C15H20O3/c1-2-15-8-13(16)12(10-18-15)14(15)17-9-11-6-4-3-5-7-11/h3-7,12-14,16H,2,8-10H2,1H3/t12-,13+,14+,15+/m1/s1
InChIKeyJQSGCJUVAGFRMT-QPSCCSFWSA-N
MW248.32 g/mol
LogP2.13
Rot. Bonds4

About (1S,4R,5S,7S)-1-ethyl-7-phenylmethoxy-2-oxabicyclo[2.2.1]heptan-5-ol

(1S,4R,5S,7S)-1-ethyl-7-phenylmethoxy-2-oxabicyclo[2.2.1]heptan-5-ol (PubChem CID 158067910) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1S,4R,5S,7S)-1-ethyl-7-phenylmethoxy-2-oxabicyclo[2.2.1]heptan-5-ol.

Molecular Properties

Compound Name(1S,4R,5S,7S)-1-ethyl-7-phenylmethoxy-2-oxabicyclo[2.2.1]heptan-5-ol
PubChem CID158067910
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1S,4R,5S,7S)-1-ethyl-7-phenylmethoxy-2-oxabicyclo[2.2.1]heptan-5-ol
SMILESCC[C@@]12C[C@H](O)[C@@H](CO1)[C@@H]2OCc1ccccc1
InChIInChI=1S/C15H20O3/c1-2-15-8-13(16)12(10-18-15)14(15)17-9-11-6-4-3-5-7-11/h3-7,12-14,16H,2,8-10H2,1H3/t12-,13+,14+,15+/m1/s1
InChIKeyJQSGCJUVAGFRMT-QPSCCSFWSA-N
XLogP2.13
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,4R,5S,7S)-1-ethyl-7-phenylmethoxy-2-oxabicyclo[2.2.1]heptan-5-ol with MolForge

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Related Compounds

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[(1R,4S)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol
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[(5S,7R,8R)-7-methoxy-8-phenylmethoxy-3,6-dioxabicyclo[3.2.1]octan-5-yl]methanol
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CID 11740029
(2R,3S,4R,5S)-2-phenylmethoxyoxane-3,4,5-triol
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(2R,3R,4S,5S)-2-phenylmethoxyoxane-3,4,5-triol
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CID 10947855
(3R,4S,5R,6S)-5,6-dimethyl-4-phenylmethoxyoxan-3-ol
CID 122658990
(2S,3S)-1,5-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-ol
CID 101060938
(3R,4S,5S)-2-methyl-3,4,5-tris(phenylmethoxy)oxan-2-ol
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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,7S)-1-ethyl-7-phenylmethoxy-2-oxabicyclo[2.2.1]heptan-5-ol?
The IUPAC name of (1S,4R,5S,7S)-1-ethyl-7-phenylmethoxy-2-oxabicyclo[2.2.1]heptan-5-ol (CID 158067910) is (1S,4R,5S,7S)-1-ethyl-7-phenylmethoxy-2-oxabicyclo[2.2.1]heptan-5-ol.
What is the SMILES notation for (1S,4R,5S,7S)-1-ethyl-7-phenylmethoxy-2-oxabicyclo[2.2.1]heptan-5-ol?
The canonical SMILES for (1S,4R,5S,7S)-1-ethyl-7-phenylmethoxy-2-oxabicyclo[2.2.1]heptan-5-ol is CC[C@@]12C[C@H](O)[C@@H](CO1)[C@@H]2OCc1ccccc1.
What is the InChIKey of (1S,4R,5S,7S)-1-ethyl-7-phenylmethoxy-2-oxabicyclo[2.2.1]heptan-5-ol?
The InChIKey is JQSGCJUVAGFRMT-QPSCCSFWSA-N. The full InChI is InChI=1S/C15H20O3/c1-2-15-8-13(16)12(10-18-15)14(15)17-9-11-6-4-3-5-7-11/h3-7,12-14,16H,2,8-10H2,1H3/t12-,13+,14+,15+/m1/s1.
What are the key properties of (1S,4R,5S,7S)-1-ethyl-7-phenylmethoxy-2-oxabicyclo[2.2.1]heptan-5-ol?
(1S,4R,5S,7S)-1-ethyl-7-phenylmethoxy-2-oxabicyclo[2.2.1]heptan-5-ol has a molecular weight of 248.32 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S,7S)-1-ethyl-7-phenylmethoxy-2-oxabicyclo[2.2.1]heptan-5-ol is sourced from PubChem (CID 158067910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).