bis(2-phenyl-1,3-dioxan-2-yl)methanone

C21H22O5 — CID 175026730

IUPACbis(2-phenyl-1,3-dioxan-2-yl)methanone
SMILESO=C(C1(c2ccccc2)OCCCO1)C1(c2ccccc2)OCCCO1
InChIInChI=1S/C21H22O5/c22-19(20(23-13-7-14-24-20)17-9-3-1-4-10-17)21(25-15-8-16-26-21)18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2
InChIKeyNWFUHLSVORMBIR-UHFFFAOYSA-N
MW354.40 g/mol
LogP3.14
Rot. Bonds4

About bis(2-phenyl-1,3-dioxan-2-yl)methanone

bis(2-phenyl-1,3-dioxan-2-yl)methanone (PubChem CID 175026730) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is bis(2-phenyl-1,3-dioxan-2-yl)methanone.

Molecular Properties

Compound Namebis(2-phenyl-1,3-dioxan-2-yl)methanone
PubChem CID175026730
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Namebis(2-phenyl-1,3-dioxan-2-yl)methanone
SMILESO=C(C1(c2ccccc2)OCCCO1)C1(c2ccccc2)OCCCO1
InChIInChI=1S/C21H22O5/c22-19(20(23-13-7-14-24-20)17-9-3-1-4-10-17)21(25-15-8-16-26-21)18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2
InChIKeyNWFUHLSVORMBIR-UHFFFAOYSA-N
XLogP3.14
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of bis(2-phenyl-1,3-dioxan-2-yl)methanone?
The IUPAC name of bis(2-phenyl-1,3-dioxan-2-yl)methanone (CID 175026730) is bis(2-phenyl-1,3-dioxan-2-yl)methanone.
What is the SMILES notation for bis(2-phenyl-1,3-dioxan-2-yl)methanone?
The canonical SMILES for bis(2-phenyl-1,3-dioxan-2-yl)methanone is O=C(C1(c2ccccc2)OCCCO1)C1(c2ccccc2)OCCCO1.
What is the InChIKey of bis(2-phenyl-1,3-dioxan-2-yl)methanone?
The InChIKey is NWFUHLSVORMBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c22-19(20(23-13-7-14-24-20)17-9-3-1-4-10-17)21(25-15-8-16-26-21)18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2.
What are the key properties of bis(2-phenyl-1,3-dioxan-2-yl)methanone?
bis(2-phenyl-1,3-dioxan-2-yl)methanone has a molecular weight of 354.40 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-phenyl-1,3-dioxan-2-yl)methanone is sourced from PubChem (CID 175026730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).