(2-phenyl-1,3-dioxan-5-yl) 2-acetyloxybenzoate

C19H18O6 — CID 12541251

IUPAC(2-phenyl-1,3-dioxan-5-yl) 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OC1COC(c2ccccc2)OC1
InChIInChI=1S/C19H18O6/c1-13(20)24-17-10-6-5-9-16(17)18(21)25-15-11-22-19(23-12-15)14-7-3-2-4-8-14/h2-10,15,19H,11-12H2,1H3
InChIKeyHILVBGSTWCSTJM-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.88
Rot. Bonds4

About (2-phenyl-1,3-dioxan-5-yl) 2-acetyloxybenzoate

(2-phenyl-1,3-dioxan-5-yl) 2-acetyloxybenzoate (PubChem CID 12541251) has the molecular formula C19H18O6 and a molecular weight of 342.35 g/mol. Its IUPAC name is (2-phenyl-1,3-dioxan-5-yl) 2-acetyloxybenzoate.

Molecular Properties

Compound Name(2-phenyl-1,3-dioxan-5-yl) 2-acetyloxybenzoate
PubChem CID12541251
Molecular FormulaC19H18O6
Molecular Weight342.35 g/mol
Exact Mass342.11
IUPAC Name(2-phenyl-1,3-dioxan-5-yl) 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OC1COC(c2ccccc2)OC1
InChIInChI=1S/C19H18O6/c1-13(20)24-17-10-6-5-9-16(17)18(21)25-15-11-22-19(23-12-15)14-7-3-2-4-8-14/h2-10,15,19H,11-12H2,1H3
InChIKeyHILVBGSTWCSTJM-UHFFFAOYSA-N
XLogP2.88
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3S,3aR,6R,6aR)-6-(2-benzoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-acetyloxybenzoate
CID 44543096
[4-(2-ethoxycarbonyloxybenzoyl)oxycyclohexyl] 2-acetyloxybenzoate
CID 89252836
(2-phenyl-1,3-dioxan-5-yl) (2S)-2-aminopropanoate
CID 102258181
[(3R,3aR,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-hydroxy-2-methylbenzoate
CID 89166179
[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-id-6-yl] 2-acetyloxybenzoate;yttrium
CID 58158800
2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 67421543
[(3R,5R)-5-phenyloxolan-3-yl] acetate
CID 90478074
[(3R,3aR,6S,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(nitrooxymethyl)benzoate
CID 44542788
[(3R,3aR,6S,6aR)-3-(3-hydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-acetyloxybenzoate
CID 44542636
(Z)-but-2-enedioic acid;(1-propan-2-ylpyrrolidin-3-yl) 2-acetyloxybenzoate
CID 5384150
[(3R,3aR,6S,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-[(dihydroxyamino)oxymethyl]benzoate
CID 88973180
[(3S,3aR,6R,6aR)-3-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-chloropyridine-3-carboxylate
CID 45487860

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-dioxan-5-yl) 2-acetyloxybenzoate?
The IUPAC name of (2-phenyl-1,3-dioxan-5-yl) 2-acetyloxybenzoate (CID 12541251) is (2-phenyl-1,3-dioxan-5-yl) 2-acetyloxybenzoate.
What is the SMILES notation for (2-phenyl-1,3-dioxan-5-yl) 2-acetyloxybenzoate?
The canonical SMILES for (2-phenyl-1,3-dioxan-5-yl) 2-acetyloxybenzoate is CC(=O)Oc1ccccc1C(=O)OC1COC(c2ccccc2)OC1.
What is the InChIKey of (2-phenyl-1,3-dioxan-5-yl) 2-acetyloxybenzoate?
The InChIKey is HILVBGSTWCSTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O6/c1-13(20)24-17-10-6-5-9-16(17)18(21)25-15-11-22-19(23-12-15)14-7-3-2-4-8-14/h2-10,15,19H,11-12H2,1H3.
What are the key properties of (2-phenyl-1,3-dioxan-5-yl) 2-acetyloxybenzoate?
(2-phenyl-1,3-dioxan-5-yl) 2-acetyloxybenzoate has a molecular weight of 342.35 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-dioxan-5-yl) 2-acetyloxybenzoate is sourced from PubChem (CID 12541251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).