(2R,3S)-2-chloro-3-[(2R)-2-methyl-5-oxofuran-2-yl]butanal

C9H11ClO3 — CID 101375391

IUPAC(2R,3S)-2-chloro-3-[(2R)-2-methyl-5-oxofuran-2-yl]butanal
SMILESC[C@H]([C@@H](Cl)C=O)[C@@]1(C)C=CC(=O)O1
InChIInChI=1S/C9H11ClO3/c1-6(7(10)5-11)9(2)4-3-8(12)13-9/h3-7H,1-2H3/t6-,7+,9-/m1/s1
InChIKeyIWVZGOIIXBUVGO-BKPPORCPSA-N
MW202.64 g/mol
LogP1.30
Rot. Bonds3

About (2R,3S)-2-chloro-3-[(2R)-2-methyl-5-oxofuran-2-yl]butanal

(2R,3S)-2-chloro-3-[(2R)-2-methyl-5-oxofuran-2-yl]butanal (PubChem CID 101375391) has the molecular formula C9H11ClO3 and a molecular weight of 202.64 g/mol. Its IUPAC name is (2R,3S)-2-chloro-3-[(2R)-2-methyl-5-oxofuran-2-yl]butanal.

Molecular Properties

Compound Name(2R,3S)-2-chloro-3-[(2R)-2-methyl-5-oxofuran-2-yl]butanal
PubChem CID101375391
Molecular FormulaC9H11ClO3
Molecular Weight202.64 g/mol
Exact Mass202.04
IUPAC Name(2R,3S)-2-chloro-3-[(2R)-2-methyl-5-oxofuran-2-yl]butanal
SMILESC[C@H]([C@@H](Cl)C=O)[C@@]1(C)C=CC(=O)O1
InChIInChI=1S/C9H11ClO3/c1-6(7(10)5-11)9(2)4-3-8(12)13-9/h3-7H,1-2H3/t6-,7+,9-/m1/s1
InChIKeyIWVZGOIIXBUVGO-BKPPORCPSA-N
XLogP1.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.64
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-chloro-3-[(2R)-2-methyl-5-oxofuran-2-yl]butanal?
The IUPAC name of (2R,3S)-2-chloro-3-[(2R)-2-methyl-5-oxofuran-2-yl]butanal (CID 101375391) is (2R,3S)-2-chloro-3-[(2R)-2-methyl-5-oxofuran-2-yl]butanal.
What is the SMILES notation for (2R,3S)-2-chloro-3-[(2R)-2-methyl-5-oxofuran-2-yl]butanal?
The canonical SMILES for (2R,3S)-2-chloro-3-[(2R)-2-methyl-5-oxofuran-2-yl]butanal is C[C@H]([C@@H](Cl)C=O)[C@@]1(C)C=CC(=O)O1.
What is the InChIKey of (2R,3S)-2-chloro-3-[(2R)-2-methyl-5-oxofuran-2-yl]butanal?
The InChIKey is IWVZGOIIXBUVGO-BKPPORCPSA-N. The full InChI is InChI=1S/C9H11ClO3/c1-6(7(10)5-11)9(2)4-3-8(12)13-9/h3-7H,1-2H3/t6-,7+,9-/m1/s1.
What are the key properties of (2R,3S)-2-chloro-3-[(2R)-2-methyl-5-oxofuran-2-yl]butanal?
(2R,3S)-2-chloro-3-[(2R)-2-methyl-5-oxofuran-2-yl]butanal has a molecular weight of 202.64 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-chloro-3-[(2R)-2-methyl-5-oxofuran-2-yl]butanal is sourced from PubChem (CID 101375391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).