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

C16H17IO8 — CID 146164666

IUPAC[3-acetyloxy-6-[(5-formylfuran-2-yl)methoxy]-5-iodo-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OCc2ccc(C=O)o2)C(I)=CC1OC(C)=O
InChIInChI=1S/C16H17IO8/c1-9(19)21-8-15-14(23-10(2)20)5-13(17)16(25-15)22-7-12-4-3-11(6-18)24-12/h3-6,14-16H,7-8H2,1-2H3
InChIKeyNPYYDSHMJWUXIF-UHFFFAOYSA-N
MW464.21 g/mol
LogP2.15
Rot. Bonds7

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

[3-acetyloxy-6-[(5-formylfuran-2-yl)methoxy]-5-iodo-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 146164666) has the molecular formula C16H17IO8 and a molecular weight of 464.21 g/mol. Its IUPAC name is [3-acetyloxy-6-[(5-formylfuran-2-yl)methoxy]-5-iodo-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[3-acetyloxy-6-[(5-formylfuran-2-yl)methoxy]-5-iodo-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID146164666
Molecular FormulaC16H17IO8
Molecular Weight464.21 g/mol
Exact Mass464.00
IUPAC Name[3-acetyloxy-6-[(5-formylfuran-2-yl)methoxy]-5-iodo-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OCc2ccc(C=O)o2)C(I)=CC1OC(C)=O
InChIInChI=1S/C16H17IO8/c1-9(19)21-8-15-14(23-10(2)20)5-13(17)16(25-15)22-7-12-4-3-11(6-18)24-12/h3-6,14-16H,7-8H2,1-2H3
InChIKeyNPYYDSHMJWUXIF-UHFFFAOYSA-N
XLogP2.15
TPSA101.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.21
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-acetyloxy-6-[(5-formylfuran-2-yl)methoxy]-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-(4-bromophenoxy)-5-iodo-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 146164672
(5-formylfuran-2-yl)methyl acetate;[5-(hydroxymethyl)oxolan-2-yl]methyl acetate;molecular hydrogen
CID 158130539
[(2R,3S,6S)-3,5-diacetyloxy-6-octoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 25170303
[3-acetyloxy-6-[4-[3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]phenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 123617972
[(3S,6R)-3-acetyloxy-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135030712
5-(oxetan-3-yloxymethyl)furan-2-carbaldehyde
CID 102607069
(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,3R,6S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 12897404
[(2R,3S,6S)-3-acetyloxy-6-[12-[[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]dodecoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11966603
[(2R,3S,6R)-3-acetyloxy-6-(4-methoxyphenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10936603

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-6-[(5-formylfuran-2-yl)methoxy]-5-iodo-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [3-acetyloxy-6-[(5-formylfuran-2-yl)methoxy]-5-iodo-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 146164666) is [3-acetyloxy-6-[(5-formylfuran-2-yl)methoxy]-5-iodo-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [3-acetyloxy-6-[(5-formylfuran-2-yl)methoxy]-5-iodo-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [3-acetyloxy-6-[(5-formylfuran-2-yl)methoxy]-5-iodo-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OCC1OC(OCc2ccc(C=O)o2)C(I)=CC1OC(C)=O.
What is the InChIKey of [3-acetyloxy-6-[(5-formylfuran-2-yl)methoxy]-5-iodo-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is NPYYDSHMJWUXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17IO8/c1-9(19)21-8-15-14(23-10(2)20)5-13(17)16(25-15)22-7-12-4-3-11(6-18)24-12/h3-6,14-16H,7-8H2,1-2H3.
What are the key properties of [3-acetyloxy-6-[(5-formylfuran-2-yl)methoxy]-5-iodo-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[3-acetyloxy-6-[(5-formylfuran-2-yl)methoxy]-5-iodo-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 464.21 g/mol, XLogP of 2.15, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-6-[(5-formylfuran-2-yl)methoxy]-5-iodo-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 146164666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).