[4,5-diacetyloxy-6-(4-chlorophenoxy)oxan-3-yl] acetate

C17H19ClO8 — CID 3589094

IUPAC[4,5-diacetyloxy-6-(4-chlorophenoxy)oxan-3-yl] acetate
SMILESCC(=O)OC1COC(Oc2ccc(Cl)cc2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C17H19ClO8/c1-9(19)23-14-8-22-17(26-13-6-4-12(18)5-7-13)16(25-11(3)21)15(14)24-10(2)20/h4-7,14-17H,8H2,1-3H3
InChIKeyKYMARYLQPLMFOI-UHFFFAOYSA-N
MW386.78 g/mol
LogP1.87
Rot. Bonds5

About [4,5-diacetyloxy-6-(4-chlorophenoxy)oxan-3-yl] acetate

[4,5-diacetyloxy-6-(4-chlorophenoxy)oxan-3-yl] acetate (PubChem CID 3589094) has the molecular formula C17H19ClO8 and a molecular weight of 386.78 g/mol. Its IUPAC name is [4,5-diacetyloxy-6-(4-chlorophenoxy)oxan-3-yl] acetate.

Molecular Properties

Compound Name[4,5-diacetyloxy-6-(4-chlorophenoxy)oxan-3-yl] acetate
PubChem CID3589094
Molecular FormulaC17H19ClO8
Molecular Weight386.78 g/mol
Exact Mass386.08
IUPAC Name[4,5-diacetyloxy-6-(4-chlorophenoxy)oxan-3-yl] acetate
SMILESCC(=O)OC1COC(Oc2ccc(Cl)cc2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C17H19ClO8/c1-9(19)23-14-8-22-17(26-13-6-4-12(18)5-7-13)16(25-11(3)21)15(14)24-10(2)20/h4-7,14-17H,8H2,1-3H3
InChIKeyKYMARYLQPLMFOI-UHFFFAOYSA-N
XLogP1.87
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.78
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,5-diacetyloxy-6-(4-chlorophenoxy)oxan-3-yl] acetate?
The IUPAC name of [4,5-diacetyloxy-6-(4-chlorophenoxy)oxan-3-yl] acetate (CID 3589094) is [4,5-diacetyloxy-6-(4-chlorophenoxy)oxan-3-yl] acetate.
What is the SMILES notation for [4,5-diacetyloxy-6-(4-chlorophenoxy)oxan-3-yl] acetate?
The canonical SMILES for [4,5-diacetyloxy-6-(4-chlorophenoxy)oxan-3-yl] acetate is CC(=O)OC1COC(Oc2ccc(Cl)cc2)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [4,5-diacetyloxy-6-(4-chlorophenoxy)oxan-3-yl] acetate?
The InChIKey is KYMARYLQPLMFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO8/c1-9(19)23-14-8-22-17(26-13-6-4-12(18)5-7-13)16(25-11(3)21)15(14)24-10(2)20/h4-7,14-17H,8H2,1-3H3.
What are the key properties of [4,5-diacetyloxy-6-(4-chlorophenoxy)oxan-3-yl] acetate?
[4,5-diacetyloxy-6-(4-chlorophenoxy)oxan-3-yl] acetate has a molecular weight of 386.78 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-diacetyloxy-6-(4-chlorophenoxy)oxan-3-yl] acetate is sourced from PubChem (CID 3589094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).