2-[(2R,4S)-2-[(E,2R)-4-iodobut-3-en-2-yl]-6-oxooxan-4-yl]acetaldehyde

C11H15IO3 — CID 11290214

IUPAC2-[(2R,4S)-2-[(E,2R)-4-iodobut-3-en-2-yl]-6-oxooxan-4-yl]acetaldehyde
SMILESC[C@H](/C=C/I)[C@H]1C[C@@H](CC=O)CC(=O)O1
InChIInChI=1S/C11H15IO3/c1-8(2-4-12)10-6-9(3-5-13)7-11(14)15-10/h2,4-5,8-10H,3,6-7H2,1H3/b4-2+/t8-,9-,10-/m1/s1
InChIKeyHHUYRZBVHHOHLN-HZWFCMDNSA-N
MW322.14 g/mol
LogP2.48
Rot. Bonds4

About 2-[(2R,4S)-2-[(E,2R)-4-iodobut-3-en-2-yl]-6-oxooxan-4-yl]acetaldehyde

2-[(2R,4S)-2-[(E,2R)-4-iodobut-3-en-2-yl]-6-oxooxan-4-yl]acetaldehyde (PubChem CID 11290214) has the molecular formula C11H15IO3 and a molecular weight of 322.14 g/mol. Its IUPAC name is 2-[(2R,4S)-2-[(E,2R)-4-iodobut-3-en-2-yl]-6-oxooxan-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2R,4S)-2-[(E,2R)-4-iodobut-3-en-2-yl]-6-oxooxan-4-yl]acetaldehyde
PubChem CID11290214
Molecular FormulaC11H15IO3
Molecular Weight322.14 g/mol
Exact Mass322.01
IUPAC Name2-[(2R,4S)-2-[(E,2R)-4-iodobut-3-en-2-yl]-6-oxooxan-4-yl]acetaldehyde
SMILESC[C@H](/C=C/I)[C@H]1C[C@@H](CC=O)CC(=O)O1
InChIInChI=1S/C11H15IO3/c1-8(2-4-12)10-6-9(3-5-13)7-11(14)15-10/h2,4-5,8-10H,3,6-7H2,1H3/b4-2+/t8-,9-,10-/m1/s1
InChIKeyHHUYRZBVHHOHLN-HZWFCMDNSA-N
XLogP2.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.14
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,4S)-2-[(E,2R)-hept-3-en-5-yn-2-yl]-6-oxooxan-4-yl]acetaldehyde
CID 138967226
(3R,5R)-6-(but-3-en-2-yl)-3,5-dimethyltetrahydro-2H-pyran-2-one
CID 154731534
3,5-dimethyl-6-[(E)-5-methylhex-3-en-2-yl]oxan-2-one
CID 21718721
6-Pentyl-3-prop-2-enyloxan-2-one
CID 23093365
(4R,6R)-4-ethenyl-6-ethyloxan-2-one
CID 68397497
(5R)-3,5-dimethyl-6-prop-2-enyloxan-2-one
CID 142114740
(3R,5S,6S)-3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxan-2-one;ethane
CID 142114771
3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxan-2-one
CID 142114789
5-Methyl-6-prop-2-enyloxan-2-one
CID 174376977
3-Methyl-6-prop-2-enyloxan-2-one
CID 10749399
(5R,6R)-6-[(2S)-but-3-en-2-yl]-5-methyloxan-2-one
CID 11030231
ethyl 2-[(2R,4S)-2-[(2R)-but-3-en-2-yl]-6-oxooxan-4-yl]acetate
CID 11184051

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-2-[(E,2R)-4-iodobut-3-en-2-yl]-6-oxooxan-4-yl]acetaldehyde?
The IUPAC name of 2-[(2R,4S)-2-[(E,2R)-4-iodobut-3-en-2-yl]-6-oxooxan-4-yl]acetaldehyde (CID 11290214) is 2-[(2R,4S)-2-[(E,2R)-4-iodobut-3-en-2-yl]-6-oxooxan-4-yl]acetaldehyde.
What is the SMILES notation for 2-[(2R,4S)-2-[(E,2R)-4-iodobut-3-en-2-yl]-6-oxooxan-4-yl]acetaldehyde?
The canonical SMILES for 2-[(2R,4S)-2-[(E,2R)-4-iodobut-3-en-2-yl]-6-oxooxan-4-yl]acetaldehyde is C[C@H](/C=C/I)[C@H]1C[C@@H](CC=O)CC(=O)O1.
What is the InChIKey of 2-[(2R,4S)-2-[(E,2R)-4-iodobut-3-en-2-yl]-6-oxooxan-4-yl]acetaldehyde?
The InChIKey is HHUYRZBVHHOHLN-HZWFCMDNSA-N. The full InChI is InChI=1S/C11H15IO3/c1-8(2-4-12)10-6-9(3-5-13)7-11(14)15-10/h2,4-5,8-10H,3,6-7H2,1H3/b4-2+/t8-,9-,10-/m1/s1.
What are the key properties of 2-[(2R,4S)-2-[(E,2R)-4-iodobut-3-en-2-yl]-6-oxooxan-4-yl]acetaldehyde?
2-[(2R,4S)-2-[(E,2R)-4-iodobut-3-en-2-yl]-6-oxooxan-4-yl]acetaldehyde has a molecular weight of 322.14 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-2-[(E,2R)-4-iodobut-3-en-2-yl]-6-oxooxan-4-yl]acetaldehyde is sourced from PubChem (CID 11290214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).