(2R,3S)-5-iodo-3-methyl-2-[(E)-prop-1-enyl]-2,3-dihydropyran-4-one

C9H11IO2 — CID 102586191

IUPAC(2R,3S)-5-iodo-3-methyl-2-[(E)-prop-1-enyl]-2,3-dihydropyran-4-one
SMILESC/C=C/[C@H]1OC=C(I)C(=O)[C@H]1C
InChIInChI=1S/C9H11IO2/c1-3-4-8-6(2)9(11)7(10)5-12-8/h3-6,8H,1-2H3/b4-3+/t6-,8+/m0/s1
InChIKeyUGTCCJNECJUVDO-HVCAEDSRSA-N
MW278.09 g/mol
LogP2.44
Rot. Bonds1

About (2R,3S)-5-iodo-3-methyl-2-[(E)-prop-1-enyl]-2,3-dihydropyran-4-one

(2R,3S)-5-iodo-3-methyl-2-[(E)-prop-1-enyl]-2,3-dihydropyran-4-one (PubChem CID 102586191) has the molecular formula C9H11IO2 and a molecular weight of 278.09 g/mol. Its IUPAC name is (2R,3S)-5-iodo-3-methyl-2-[(E)-prop-1-enyl]-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name(2R,3S)-5-iodo-3-methyl-2-[(E)-prop-1-enyl]-2,3-dihydropyran-4-one
PubChem CID102586191
Molecular FormulaC9H11IO2
Molecular Weight278.09 g/mol
Exact Mass277.98
IUPAC Name(2R,3S)-5-iodo-3-methyl-2-[(E)-prop-1-enyl]-2,3-dihydropyran-4-one
SMILESC/C=C/[C@H]1OC=C(I)C(=O)[C@H]1C
InChIInChI=1S/C9H11IO2/c1-3-4-8-6(2)9(11)7(10)5-12-8/h3-6,8H,1-2H3/b4-3+/t6-,8+/m0/s1
InChIKeyUGTCCJNECJUVDO-HVCAEDSRSA-N
XLogP2.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.09
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-2-prop-1-enyl-2,3-dihydropyran-6-one
CID 78411930
3-methyl-4-prop-1-enyloxolan-2-one
CID 123677303
(4R,5R)-2,2,4-trimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolane
CID 142958373
(2R,3S,4R)-3-methyl-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyran-4-ol
CID 131241498
2-methoxy-3,6-dimethyl-5-[(E)-prop-1-enyl]cyclohexane-1,4-dione
CID 59119217
(2S,3S,7S)-3-hydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,6,7-tetrahydropyrano[2,3-b]pyran-4,5-dione
CID 125041139
methyl (2R,3S)-3-phenyl-2-[(E)-prop-1-enyl]-2,3-dihydrofuran-5-carboxylate
CID 101123064
5,6-dimethylcyclohex-2-ene-1,4-dione
CID 130037029
(1R,4R,5R,8R,9S)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-ene
CID 50936569
phenyl-[(2R,3S)-3-[(E)-prop-1-enyl]oxiran-2-yl]methanone
CID 131845340
[(2S,3S)-6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] acetate
CID 10058507
(2S,3S,4R)-3,4-dihydroxy-7-methylidene-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one
CID 38354610

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-5-iodo-3-methyl-2-[(E)-prop-1-enyl]-2,3-dihydropyran-4-one?
The IUPAC name of (2R,3S)-5-iodo-3-methyl-2-[(E)-prop-1-enyl]-2,3-dihydropyran-4-one (CID 102586191) is (2R,3S)-5-iodo-3-methyl-2-[(E)-prop-1-enyl]-2,3-dihydropyran-4-one.
What is the SMILES notation for (2R,3S)-5-iodo-3-methyl-2-[(E)-prop-1-enyl]-2,3-dihydropyran-4-one?
The canonical SMILES for (2R,3S)-5-iodo-3-methyl-2-[(E)-prop-1-enyl]-2,3-dihydropyran-4-one is C/C=C/[C@H]1OC=C(I)C(=O)[C@H]1C.
What is the InChIKey of (2R,3S)-5-iodo-3-methyl-2-[(E)-prop-1-enyl]-2,3-dihydropyran-4-one?
The InChIKey is UGTCCJNECJUVDO-HVCAEDSRSA-N. The full InChI is InChI=1S/C9H11IO2/c1-3-4-8-6(2)9(11)7(10)5-12-8/h3-6,8H,1-2H3/b4-3+/t6-,8+/m0/s1.
What are the key properties of (2R,3S)-5-iodo-3-methyl-2-[(E)-prop-1-enyl]-2,3-dihydropyran-4-one?
(2R,3S)-5-iodo-3-methyl-2-[(E)-prop-1-enyl]-2,3-dihydropyran-4-one has a molecular weight of 278.09 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-5-iodo-3-methyl-2-[(E)-prop-1-enyl]-2,3-dihydropyran-4-one is sourced from PubChem (CID 102586191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).