5-[4-chloro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

C23H25ClO8 — CID 75164909

IUPAC5-[4-chloro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
SMILESOCC12COC(c3ccc(Cl)c(Cc4ccc(OC5COC5)cc4)c3)(O1)C(O)C(O)C2O
InChIInChI=1S/C23H25ClO8/c24-18-6-3-15(23-21(28)19(26)20(27)22(11-25,32-23)12-30-23)8-14(18)7-13-1-4-16(5-2-13)31-17-9-29-10-17/h1-6,8,17,19-21,25-28H,7,9-12H2
InChIKeyGCZNSTCUQKLYJA-UHFFFAOYSA-N
MW464.90 g/mol
LogP0.74
Rot. Bonds6

About 5-[4-chloro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

5-[4-chloro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (PubChem CID 75164909) has the molecular formula C23H25ClO8 and a molecular weight of 464.90 g/mol. Its IUPAC name is 5-[4-chloro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol.

Molecular Properties

Compound Name5-[4-chloro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
PubChem CID75164909
Molecular FormulaC23H25ClO8
Molecular Weight464.90 g/mol
Exact Mass464.12
IUPAC Name5-[4-chloro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
SMILESOCC12COC(c3ccc(Cl)c(Cc4ccc(OC5COC5)cc4)c3)(O1)C(O)C(O)C2O
InChIInChI=1S/C23H25ClO8/c24-18-6-3-15(23-21(28)19(26)20(27)22(11-25,32-23)12-30-23)8-14(18)7-13-1-4-16(5-2-13)31-17-9-29-10-17/h1-6,8,17,19-21,25-28H,7,9-12H2
InChIKeyGCZNSTCUQKLYJA-UHFFFAOYSA-N
XLogP0.74
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.90
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
The IUPAC name of 5-[4-chloro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (CID 75164909) is 5-[4-chloro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol.
What is the SMILES notation for 5-[4-chloro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
The canonical SMILES for 5-[4-chloro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol is OCC12COC(c3ccc(Cl)c(Cc4ccc(OC5COC5)cc4)c3)(O1)C(O)C(O)C2O.
What is the InChIKey of 5-[4-chloro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
The InChIKey is GCZNSTCUQKLYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClO8/c24-18-6-3-15(23-21(28)19(26)20(27)22(11-25,32-23)12-30-23)8-14(18)7-13-1-4-16(5-2-13)31-17-9-29-10-17/h1-6,8,17,19-21,25-28H,7,9-12H2.
What are the key properties of 5-[4-chloro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
5-[4-chloro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol has a molecular weight of 464.90 g/mol, XLogP of 0.74, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol is sourced from PubChem (CID 75164909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).