[3-acetyloxy-6-(4-bromophenoxy)-5-iodo-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C16H16BrIO6 — CID 146164672

IUPAC[3-acetyloxy-6-(4-bromophenoxy)-5-iodo-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Oc2ccc(Br)cc2)C(I)=CC1OC(C)=O
InChIInChI=1S/C16H16BrIO6/c1-9(19)21-8-15-14(22-10(2)20)7-13(18)16(24-15)23-12-5-3-11(17)4-6-12/h3-7,14-16H,8H2,1-2H3
InChIKeyKSRUMZAFGZDULK-UHFFFAOYSA-N
MW511.11 g/mol
LogP3.37
Rot. Bonds5

About [3-acetyloxy-6-(4-bromophenoxy)-5-iodo-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[3-acetyloxy-6-(4-bromophenoxy)-5-iodo-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 146164672) has the molecular formula C16H16BrIO6 and a molecular weight of 511.11 g/mol. Its IUPAC name is [3-acetyloxy-6-(4-bromophenoxy)-5-iodo-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[3-acetyloxy-6-(4-bromophenoxy)-5-iodo-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID146164672
Molecular FormulaC16H16BrIO6
Molecular Weight511.11 g/mol
Exact Mass509.92
IUPAC Name[3-acetyloxy-6-(4-bromophenoxy)-5-iodo-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Oc2ccc(Br)cc2)C(I)=CC1OC(C)=O
InChIInChI=1S/C16H16BrIO6/c1-9(19)21-8-15-14(22-10(2)20)7-13(18)16(24-15)23-12-5-3-11(17)4-6-12/h3-7,14-16H,8H2,1-2H3
InChIKeyKSRUMZAFGZDULK-UHFFFAOYSA-N
XLogP3.37
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.11
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-acetyloxy-6-(4-bromophenoxy)-5-iodo-3,6-dihydro-2H-pyran-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-acetyloxy-6-[(5-formylfuran-2-yl)methoxy]-5-iodo-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 146164666
[(2R,3S,6R)-3-acetyloxy-6-(4-methoxyphenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10936603
[(2R,3S,6R)-6-(4-acetamidophenoxy)-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 66681966
[(3S,6R)-3,4,5-triacetyloxy-6-(4-iodophenoxy)oxan-2-yl]methyl acetate
CID 118601731
[(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(4-bromophenoxy)oxan-2-yl]methyl acetate
CID 41302881
(3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 18534199
[(2R,3R,6R)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70004935
[(2R,3S)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10880231
[(2R,3S,6R)-3-acetyloxy-6-(4-methoxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11404409
[3-acetyloxy-6-(2-iodophenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 6709735
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 172882945
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(6-bromonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate
CID 118855939

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-6-(4-bromophenoxy)-5-iodo-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [3-acetyloxy-6-(4-bromophenoxy)-5-iodo-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 146164672) is [3-acetyloxy-6-(4-bromophenoxy)-5-iodo-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [3-acetyloxy-6-(4-bromophenoxy)-5-iodo-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [3-acetyloxy-6-(4-bromophenoxy)-5-iodo-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OCC1OC(Oc2ccc(Br)cc2)C(I)=CC1OC(C)=O.
What is the InChIKey of [3-acetyloxy-6-(4-bromophenoxy)-5-iodo-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is KSRUMZAFGZDULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrIO6/c1-9(19)21-8-15-14(22-10(2)20)7-13(18)16(24-15)23-12-5-3-11(17)4-6-12/h3-7,14-16H,8H2,1-2H3.
What are the key properties of [3-acetyloxy-6-(4-bromophenoxy)-5-iodo-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[3-acetyloxy-6-(4-bromophenoxy)-5-iodo-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 511.11 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-6-(4-bromophenoxy)-5-iodo-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 146164672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).