5-[4-chloro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-ol

C37H37ClO8 — CID 90932004

IUPAC5-[4-chloro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-ol
SMILESOCC12COC(c3ccc(Cl)c(Cc4ccc(OC5COC5)cc4)c3)(O1)C(OCc1ccccc1)C(OCc1ccccc1)C2O
InChIInChI=1S/C37H37ClO8/c38-32-16-13-29(18-28(32)17-25-11-14-30(15-12-25)45-31-21-41-22-31)37-35(43-20-27-9-5-2-6-10-27)33(42-19-26-7-3-1-4-8-26)34(40)36(23-39,46-37)24-44-37/h1-16,18,31,33-35,39-40H,17,19-24H2
InChIKeyZKDMZNOGWAXLPA-UHFFFAOYSA-N
MW645.15 g/mol
LogP5.18
Rot. Bonds12

About 5-[4-chloro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-ol

5-[4-chloro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-ol (PubChem CID 90932004) has the molecular formula C37H37ClO8 and a molecular weight of 645.15 g/mol. Its IUPAC name is 5-[4-chloro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-ol.

Molecular Properties

Compound Name5-[4-chloro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-ol
PubChem CID90932004
Molecular FormulaC37H37ClO8
Molecular Weight645.15 g/mol
Exact Mass644.22
IUPAC Name5-[4-chloro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-ol
SMILESOCC12COC(c3ccc(Cl)c(Cc4ccc(OC5COC5)cc4)c3)(O1)C(OCc1ccccc1)C(OCc1ccccc1)C2O
InChIInChI=1S/C37H37ClO8/c38-32-16-13-29(18-28(32)17-25-11-14-30(15-12-25)45-31-21-41-22-31)37-35(43-20-27-9-5-2-6-10-27)33(42-19-26-7-3-1-4-8-26)34(40)36(23-39,46-37)24-44-37/h1-16,18,31,33-35,39-40H,17,19-24H2
InChIKeyZKDMZNOGWAXLPA-UHFFFAOYSA-N
XLogP5.18
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.15
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[4-chloro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-ol with MolForge

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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)-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-ol?
The IUPAC name of 5-[4-chloro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-ol (CID 90932004) is 5-[4-chloro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-ol.
What is the SMILES notation for 5-[4-chloro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-ol?
The canonical SMILES for 5-[4-chloro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-ol is OCC12COC(c3ccc(Cl)c(Cc4ccc(OC5COC5)cc4)c3)(O1)C(OCc1ccccc1)C(OCc1ccccc1)C2O.
What is the InChIKey of 5-[4-chloro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-ol?
The InChIKey is ZKDMZNOGWAXLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37ClO8/c38-32-16-13-29(18-28(32)17-25-11-14-30(15-12-25)45-31-21-41-22-31)37-35(43-20-27-9-5-2-6-10-27)33(42-19-26-7-3-1-4-8-26)34(40)36(23-39,46-37)24-44-37/h1-16,18,31,33-35,39-40H,17,19-24H2.
What are the key properties of 5-[4-chloro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-ol?
5-[4-chloro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-ol has a molecular weight of 645.15 g/mol, XLogP of 5.18, 12 rotatable bonds, 2 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)-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-ol is sourced from PubChem (CID 90932004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).