(2S)-5-[1-(3-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]pentane-1,2-diol

C24H30O4 — CID 90410674

IUPAC(2S)-5-[1-(3-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]pentane-1,2-diol
SMILESOC[C@@H](O)CCCC12CCC(c3cccc(Oc4ccccc4)c3)(CC1)OC2
InChIInChI=1S/C24H30O4/c25-17-20(26)7-5-11-23-12-14-24(15-13-23,27-18-23)19-6-4-10-22(16-19)28-21-8-2-1-3-9-21/h1-4,6,8-10,16,20,25-26H,5,7,11-15,17-18H2/t20-,23?,24?/m0/s1
InChIKeyIPNBCFWJOCUJPD-XOYNAWAESA-N
MW382.50 g/mol
LogP4.79
Rot. Bonds8

About (2S)-5-[1-(3-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]pentane-1,2-diol

(2S)-5-[1-(3-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]pentane-1,2-diol (PubChem CID 90410674) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is (2S)-5-[1-(3-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]pentane-1,2-diol.

Molecular Properties

Compound Name(2S)-5-[1-(3-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]pentane-1,2-diol
PubChem CID90410674
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Name(2S)-5-[1-(3-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]pentane-1,2-diol
SMILESOC[C@@H](O)CCCC12CCC(c3cccc(Oc4ccccc4)c3)(CC1)OC2
InChIInChI=1S/C24H30O4/c25-17-20(26)7-5-11-23-12-14-24(15-13-23,27-18-23)19-6-4-10-22(16-19)28-21-8-2-1-3-9-21/h1-4,6,8-10,16,20,25-26H,5,7,11-15,17-18H2/t20-,23?,24?/m0/s1
InChIKeyIPNBCFWJOCUJPD-XOYNAWAESA-N
XLogP4.79
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-[1-(3-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]pentane-1,2-diol?
The IUPAC name of (2S)-5-[1-(3-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]pentane-1,2-diol (CID 90410674) is (2S)-5-[1-(3-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]pentane-1,2-diol.
What is the SMILES notation for (2S)-5-[1-(3-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]pentane-1,2-diol?
The canonical SMILES for (2S)-5-[1-(3-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]pentane-1,2-diol is OC[C@@H](O)CCCC12CCC(c3cccc(Oc4ccccc4)c3)(CC1)OC2.
What is the InChIKey of (2S)-5-[1-(3-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]pentane-1,2-diol?
The InChIKey is IPNBCFWJOCUJPD-XOYNAWAESA-N. The full InChI is InChI=1S/C24H30O4/c25-17-20(26)7-5-11-23-12-14-24(15-13-23,27-18-23)19-6-4-10-22(16-19)28-21-8-2-1-3-9-21/h1-4,6,8-10,16,20,25-26H,5,7,11-15,17-18H2/t20-,23?,24?/m0/s1.
What are the key properties of (2S)-5-[1-(3-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]pentane-1,2-diol?
(2S)-5-[1-(3-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]pentane-1,2-diol has a molecular weight of 382.50 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[1-(3-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]pentane-1,2-diol is sourced from PubChem (CID 90410674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).