2-phenyl-1,3-dioxane-5-carbonyl chloride

C11H11ClO3 — CID 18682418

IUPAC2-phenyl-1,3-dioxane-5-carbonyl chloride
SMILESO=C(Cl)C1COC(c2ccccc2)OC1
InChIInChI=1S/C11H11ClO3/c12-10(13)9-6-14-11(15-7-9)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2
InChIKeyVEFHTJDIRKDGHO-UHFFFAOYSA-N
MW226.66 g/mol
LogP2.11
Rot. Bonds2

About 2-phenyl-1,3-dioxane-5-carbonyl chloride

2-phenyl-1,3-dioxane-5-carbonyl chloride (PubChem CID 18682418) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is 2-phenyl-1,3-dioxane-5-carbonyl chloride.

Molecular Properties

Compound Name2-phenyl-1,3-dioxane-5-carbonyl chloride
PubChem CID18682418
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Name2-phenyl-1,3-dioxane-5-carbonyl chloride
SMILESO=C(Cl)C1COC(c2ccccc2)OC1
InChIInChI=1S/C11H11ClO3/c12-10(13)9-6-14-11(15-7-9)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2
InChIKeyVEFHTJDIRKDGHO-UHFFFAOYSA-N
XLogP2.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-1,3-dioxolan-4-ol
CID 23288237
S-(2-phenyl-1,3-dioxan-5-yl) ethanethioate
CID 10752419
(4S,5R)-4-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 90322628
(4S,5R)-4-[(4R,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 102461331
(4S,5S)-4-[(4S,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 176837277
(5R)-4-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 22309099
4-phenyl-3,5-dioxa-8-thiabicyclo[5.1.0]octane
CID 162369787
2-[(4S,4aR,8aS)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-oxoacetic acid
CID 70564388
4-ethynyl-2-phenyl-1,3-dioxolane
CID 85419917
[(4S)-2-phenyl-1,3-dioxolan-4-yl]methanol
CID 10726056
(2-phenyl-1,3-dioxan-5-yl) (2S)-2-aminopropanoate
CID 102258181
(E)-3-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]prop-2-enoic acid
CID 70003261

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1,3-dioxane-5-carbonyl chloride?
The IUPAC name of 2-phenyl-1,3-dioxane-5-carbonyl chloride (CID 18682418) is 2-phenyl-1,3-dioxane-5-carbonyl chloride.
What is the SMILES notation for 2-phenyl-1,3-dioxane-5-carbonyl chloride?
The canonical SMILES for 2-phenyl-1,3-dioxane-5-carbonyl chloride is O=C(Cl)C1COC(c2ccccc2)OC1.
What is the InChIKey of 2-phenyl-1,3-dioxane-5-carbonyl chloride?
The InChIKey is VEFHTJDIRKDGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3/c12-10(13)9-6-14-11(15-7-9)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2.
What are the key properties of 2-phenyl-1,3-dioxane-5-carbonyl chloride?
2-phenyl-1,3-dioxane-5-carbonyl chloride has a molecular weight of 226.66 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1,3-dioxane-5-carbonyl chloride is sourced from PubChem (CID 18682418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).