5-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-3,4-diol

C21H23ClO5 — CID 91553476

About 5-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-3,4-diol

5-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-3,4-diol (PubChem CID 91553476) has the molecular formula C21H23ClO5 and a molecular weight of 390.86 g/mol. Its IUPAC name is 5-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-3,4-diol.

Molecular Properties

• Compound Name: 5-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-3,4-diol
• PubChem CID: 91553476
• Molecular Formula: C21H23ClO5
• Molecular Weight: 390.86 g/mol
• Exact Mass: 390.12
• IUPAC Name: 5-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-3,4-diol
• SMILES: Cc1ccc(Cc2cc(C34OCC(CO)(CC(O)C3O)O4)ccc2Cl)cc1
• InChI: InChI=1S/C21H23ClO5/c1-13-2-4-14(5-3-13)8-15-9-16(6-7-17(15)22)21-19(25)18(24)10-20(11-23,27-21)12-26-21/h2-7,9,18-19,23-25H,8,10-12H2,1H3
• InChIKey: LRXLNOMVWJLWKM-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 79.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.86
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-3,4-diol?

The IUPAC name of 5-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-3,4-diol (CID 91553476) is 5-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-3,4-diol.

What is the SMILES notation for 5-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-3,4-diol?

The canonical SMILES for 5-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-3,4-diol is Cc1ccc(Cc2cc(C34OCC(CO)(CC(O)C3O)O4)ccc2Cl)cc1.

What is the InChIKey of 5-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-3,4-diol?

The InChIKey is LRXLNOMVWJLWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClO5/c1-13-2-4-14(5-3-13)8-15-9-16(6-7-17(15)22)21-19(25)18(24)10-20(11-23,27-21)12-26-21/h2-7,9,18-19,23-25H,8,10-12H2,1H3.

What are the key properties of 5-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-3,4-diol?

5-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-3,4-diol has a molecular weight of 390.86 g/mol, XLogP of 2.30, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-3,4-diol is sourced from PubChem (CID 91553476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).