(3-acetyloxy-6-cyclohexyloxy-5-iodo-3,6-dihydro-2H-pyran-2-yl)methyl acetate

C16H23IO6 — CID 146164664

IUPAC(3-acetyloxy-6-cyclohexyloxy-5-iodo-3,6-dihydro-2H-pyran-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(OC2CCCCC2)C(I)=CC1OC(C)=O
InChIInChI=1S/C16H23IO6/c1-10(18)20-9-15-14(21-11(2)19)8-13(17)16(23-15)22-12-6-4-3-5-7-12/h8,12,14-16H,3-7,9H2,1-2H3
InChIKeySPPFIOFKOGMJIL-UHFFFAOYSA-N
MW438.26 g/mol
LogP2.87
Rot. Bonds5

About (3-acetyloxy-6-cyclohexyloxy-5-iodo-3,6-dihydro-2H-pyran-2-yl)methyl acetate

(3-acetyloxy-6-cyclohexyloxy-5-iodo-3,6-dihydro-2H-pyran-2-yl)methyl acetate (PubChem CID 146164664) has the molecular formula C16H23IO6 and a molecular weight of 438.26 g/mol. Its IUPAC name is (3-acetyloxy-6-cyclohexyloxy-5-iodo-3,6-dihydro-2H-pyran-2-yl)methyl acetate.

Molecular Properties

Compound Name(3-acetyloxy-6-cyclohexyloxy-5-iodo-3,6-dihydro-2H-pyran-2-yl)methyl acetate
PubChem CID146164664
Molecular FormulaC16H23IO6
Molecular Weight438.26 g/mol
Exact Mass438.05
IUPAC Name(3-acetyloxy-6-cyclohexyloxy-5-iodo-3,6-dihydro-2H-pyran-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(OC2CCCCC2)C(I)=CC1OC(C)=O
InChIInChI=1S/C16H23IO6/c1-10(18)20-9-15-14(21-11(2)19)8-13(17)16(23-15)22-12-6-4-3-5-7-12/h8,12,14-16H,3-7,9H2,1-2H3
InChIKeySPPFIOFKOGMJIL-UHFFFAOYSA-N
XLogP2.87
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.26
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3-acetyloxy-6-cyclohexyloxy-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

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-6-cyclohexyloxy-5-iodo-3,6-dihydro-2H-pyran-2-yl)methyl acetate?
The IUPAC name of (3-acetyloxy-6-cyclohexyloxy-5-iodo-3,6-dihydro-2H-pyran-2-yl)methyl acetate (CID 146164664) is (3-acetyloxy-6-cyclohexyloxy-5-iodo-3,6-dihydro-2H-pyran-2-yl)methyl acetate.
What is the SMILES notation for (3-acetyloxy-6-cyclohexyloxy-5-iodo-3,6-dihydro-2H-pyran-2-yl)methyl acetate?
The canonical SMILES for (3-acetyloxy-6-cyclohexyloxy-5-iodo-3,6-dihydro-2H-pyran-2-yl)methyl acetate is CC(=O)OCC1OC(OC2CCCCC2)C(I)=CC1OC(C)=O.
What is the InChIKey of (3-acetyloxy-6-cyclohexyloxy-5-iodo-3,6-dihydro-2H-pyran-2-yl)methyl acetate?
The InChIKey is SPPFIOFKOGMJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23IO6/c1-10(18)20-9-15-14(21-11(2)19)8-13(17)16(23-15)22-12-6-4-3-5-7-12/h8,12,14-16H,3-7,9H2,1-2H3.
What are the key properties of (3-acetyloxy-6-cyclohexyloxy-5-iodo-3,6-dihydro-2H-pyran-2-yl)methyl acetate?
(3-acetyloxy-6-cyclohexyloxy-5-iodo-3,6-dihydro-2H-pyran-2-yl)methyl acetate has a molecular weight of 438.26 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-6-cyclohexyloxy-5-iodo-3,6-dihydro-2H-pyran-2-yl)methyl acetate is sourced from PubChem (CID 146164664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).