3-iodo-7-methyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one

C9H9IO3 — CID 101399804

IUPAC3-iodo-7-methyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
SMILESCc1cc2c(c(=O)o1)CC(I)CO2
InChIInChI=1S/C9H9IO3/c1-5-2-8-7(9(11)13-5)3-6(10)4-12-8/h2,6H,3-4H2,1H3
InChIKeyWEABQUBMCNTBET-UHFFFAOYSA-N
MW292.07 g/mol
LogP1.69
Rot. Bonds

About 3-iodo-7-methyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one

3-iodo-7-methyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one (PubChem CID 101399804) has the molecular formula C9H9IO3 and a molecular weight of 292.07 g/mol. Its IUPAC name is 3-iodo-7-methyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one.

Molecular Properties

Compound Name3-iodo-7-methyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
PubChem CID101399804
Molecular FormulaC9H9IO3
Molecular Weight292.07 g/mol
Exact Mass291.96
IUPAC Name3-iodo-7-methyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
SMILESCc1cc2c(c(=O)o1)CC(I)CO2
InChIInChI=1S/C9H9IO3/c1-5-2-8-7(9(11)13-5)3-6(10)4-12-8/h2,6H,3-4H2,1H3
InChIKeyWEABQUBMCNTBET-UHFFFAOYSA-N
XLogP1.69
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.07
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-2-(4-methylphenyl)-2,3-dihydrofuro[3,2-c]pyran-4-one
CID 101041223
3,7-dimethyl-5,6,7,8-tetrahydroisochromen-1-one
CID 122378222
3,7-dimethylpyrano[4,3-c]pyran-1,5-dione
CID 58212109
(2S,3R,4R)-3,4-dihydroxy-7-methyl-2-phenyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
CID 101151989
1,5,9,13,17-pentamethyl-4,8,12,16-tetraoxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),5,10(15),13-tetraene-3,11-dione
CID 102410551
9-(4-fluorophenyl)-5,13-dimethyl-2,6,12-trioxatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione
CID 5120629
(2S,4S)-2-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-4,7-dimethyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
CID 98550941
(2R,4R)-2-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-4,7-dimethyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
CID 98550943
(4R)-4-methyloxolan-2-one
CID 5325910
(4S)-4-methyloxolan-2-one
CID 11115993
4-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,4-dihydropyrano[3,2-c]pyran-2,5-dione
CID 102564540
(4R)-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,4-dihydropyrano[3,2-c]pyran-2,5-dione
CID 99998666

Frequently Asked Questions

What is the IUPAC name of 3-iodo-7-methyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one?
The IUPAC name of 3-iodo-7-methyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one (CID 101399804) is 3-iodo-7-methyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one.
What is the SMILES notation for 3-iodo-7-methyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one?
The canonical SMILES for 3-iodo-7-methyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one is Cc1cc2c(c(=O)o1)CC(I)CO2.
What is the InChIKey of 3-iodo-7-methyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one?
The InChIKey is WEABQUBMCNTBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IO3/c1-5-2-8-7(9(11)13-5)3-6(10)4-12-8/h2,6H,3-4H2,1H3.
What are the key properties of 3-iodo-7-methyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one?
3-iodo-7-methyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one has a molecular weight of 292.07 g/mol, XLogP of 1.69, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-7-methyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one is sourced from PubChem (CID 101399804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).