5-[6-(3-phenoxyphenyl)-5-oxatricyclo[4.2.0.01,3]octan-3-yl]pentane-1,2-diol

C24H28O4 — CID 123942955

IUPAC5-[6-(3-phenoxyphenyl)-5-oxatricyclo[4.2.0.01,3]octan-3-yl]pentane-1,2-diol
SMILESOCC(O)CCCC12COC3(c4cccc(Oc5ccccc5)c4)CCC13C2
InChIInChI=1S/C24H28O4/c25-15-19(26)7-5-11-22-16-23(22)12-13-24(23,27-17-22)18-6-4-10-21(14-18)28-20-8-2-1-3-9-20/h1-4,6,8-10,14,19,25-26H,5,7,11-13,15-17H2
InChIKeyRNZDUCQZNICBOY-UHFFFAOYSA-N
MW380.48 g/mol
LogP4.40
Rot. Bonds8

About 5-[6-(3-phenoxyphenyl)-5-oxatricyclo[4.2.0.01,3]octan-3-yl]pentane-1,2-diol

5-[6-(3-phenoxyphenyl)-5-oxatricyclo[4.2.0.01,3]octan-3-yl]pentane-1,2-diol (PubChem CID 123942955) has the molecular formula C24H28O4 and a molecular weight of 380.48 g/mol. Its IUPAC name is 5-[6-(3-phenoxyphenyl)-5-oxatricyclo[4.2.0.01,3]octan-3-yl]pentane-1,2-diol.

Molecular Properties

Compound Name5-[6-(3-phenoxyphenyl)-5-oxatricyclo[4.2.0.01,3]octan-3-yl]pentane-1,2-diol
PubChem CID123942955
Molecular FormulaC24H28O4
Molecular Weight380.48 g/mol
Exact Mass380.20
IUPAC Name5-[6-(3-phenoxyphenyl)-5-oxatricyclo[4.2.0.01,3]octan-3-yl]pentane-1,2-diol
SMILESOCC(O)CCCC12COC3(c4cccc(Oc5ccccc5)c4)CCC13C2
InChIInChI=1S/C24H28O4/c25-15-19(26)7-5-11-22-16-23(22)12-13-24(23,27-17-22)18-6-4-10-21(14-18)28-20-8-2-1-3-9-20/h1-4,6,8-10,14,19,25-26H,5,7,11-13,15-17H2
InChIKeyRNZDUCQZNICBOY-UHFFFAOYSA-N
XLogP4.40
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(3-phenoxyphenyl)-5-oxatricyclo[4.2.0.01,3]octan-3-yl]pentane-1,2-diol?
The IUPAC name of 5-[6-(3-phenoxyphenyl)-5-oxatricyclo[4.2.0.01,3]octan-3-yl]pentane-1,2-diol (CID 123942955) is 5-[6-(3-phenoxyphenyl)-5-oxatricyclo[4.2.0.01,3]octan-3-yl]pentane-1,2-diol.
What is the SMILES notation for 5-[6-(3-phenoxyphenyl)-5-oxatricyclo[4.2.0.01,3]octan-3-yl]pentane-1,2-diol?
The canonical SMILES for 5-[6-(3-phenoxyphenyl)-5-oxatricyclo[4.2.0.01,3]octan-3-yl]pentane-1,2-diol is OCC(O)CCCC12COC3(c4cccc(Oc5ccccc5)c4)CCC13C2.
What is the InChIKey of 5-[6-(3-phenoxyphenyl)-5-oxatricyclo[4.2.0.01,3]octan-3-yl]pentane-1,2-diol?
The InChIKey is RNZDUCQZNICBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O4/c25-15-19(26)7-5-11-22-16-23(22)12-13-24(23,27-17-22)18-6-4-10-21(14-18)28-20-8-2-1-3-9-20/h1-4,6,8-10,14,19,25-26H,5,7,11-13,15-17H2.
What are the key properties of 5-[6-(3-phenoxyphenyl)-5-oxatricyclo[4.2.0.01,3]octan-3-yl]pentane-1,2-diol?
5-[6-(3-phenoxyphenyl)-5-oxatricyclo[4.2.0.01,3]octan-3-yl]pentane-1,2-diol has a molecular weight of 380.48 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(3-phenoxyphenyl)-5-oxatricyclo[4.2.0.01,3]octan-3-yl]pentane-1,2-diol is sourced from PubChem (CID 123942955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).