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

C17H19IO8 — CID 76517783

IUPAC[4,5-diacetyloxy-6-(4-iodophenoxy)oxan-3-yl] acetate
SMILESCC(=O)OC1COC(Oc2ccc(I)cc2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C17H19IO8/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
InChIKeyODDYORMDUHOQPF-UHFFFAOYSA-N
MW478.24 g/mol
LogP1.82
Rot. Bonds5

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

[4,5-diacetyloxy-6-(4-iodophenoxy)oxan-3-yl] acetate (PubChem CID 76517783) has the molecular formula C17H19IO8 and a molecular weight of 478.24 g/mol. Its IUPAC name is [4,5-diacetyloxy-6-(4-iodophenoxy)oxan-3-yl] acetate.

Molecular Properties

Compound Name[4,5-diacetyloxy-6-(4-iodophenoxy)oxan-3-yl] acetate
PubChem CID76517783
Molecular FormulaC17H19IO8
Molecular Weight478.24 g/mol
Exact Mass478.01
IUPAC Name[4,5-diacetyloxy-6-(4-iodophenoxy)oxan-3-yl] acetate
SMILESCC(=O)OC1COC(Oc2ccc(I)cc2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C17H19IO8/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
InChIKeyODDYORMDUHOQPF-UHFFFAOYSA-N
XLogP1.82
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.24
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4,5-diacetyloxy-6-(4-chlorophenoxy)oxan-3-yl] acetate
CID 3589094
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxynaphthalen-2-yl]oxyoxan-3-yl] acetate
CID 44582320
[(3R,4S,5R,6S)-6-(4-acetamidophenoxy)-4,5-diacetyloxyoxan-3-yl] acetate
CID 11101630
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl] acetate
CID 101384613
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4S,5R)-3,5-diacetyloxy-2-(4-nitrophenoxy)oxan-4-yl]oxyoxan-3-yl]oxyoxan-3-yl] acetate
CID 101384612
[4-formyloxy-5-(4-methoxyphenoxy)oxolan-3-yl] acetate
CID 143849703
[(3R,4S,5R)-4,5-diacetyloxy-6-bromooxyoxan-3-yl] acetate
CID 139488832
[(2R,3R,4S,5S,6R)-5-acetyloxy-2-ethyl-6-(4-iodophenoxy)-3-methyloxan-4-yl] acetate
CID 90441559
[(3S,6R)-3,4,5-triacetyloxy-6-(4-iodophenoxy)oxan-2-yl]methyl acetate
CID 118601731
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5,6-triacetyloxyoxan-3-yl]oxyoxan-3-yl] acetate
CID 10951584
5-amino-2-[(2R,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybenzoic acid
CID 146662946

Frequently Asked Questions

What is the IUPAC name of [4,5-diacetyloxy-6-(4-iodophenoxy)oxan-3-yl] acetate?
The IUPAC name of [4,5-diacetyloxy-6-(4-iodophenoxy)oxan-3-yl] acetate (CID 76517783) is [4,5-diacetyloxy-6-(4-iodophenoxy)oxan-3-yl] acetate.
What is the SMILES notation for [4,5-diacetyloxy-6-(4-iodophenoxy)oxan-3-yl] acetate?
The canonical SMILES for [4,5-diacetyloxy-6-(4-iodophenoxy)oxan-3-yl] acetate is CC(=O)OC1COC(Oc2ccc(I)cc2)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [4,5-diacetyloxy-6-(4-iodophenoxy)oxan-3-yl] acetate?
The InChIKey is ODDYORMDUHOQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19IO8/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-iodophenoxy)oxan-3-yl] acetate?
[4,5-diacetyloxy-6-(4-iodophenoxy)oxan-3-yl] acetate has a molecular weight of 478.24 g/mol, XLogP of 1.82, 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-iodophenoxy)oxan-3-yl] acetate is sourced from PubChem (CID 76517783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).