(2S,6S)-4-chloro-2-methoxy-6-methyl-2H-pyran-5-one

C7H9ClO3 — CID 130891459

IUPAC(2S,6S)-4-chloro-2-methoxy-6-methyl-2H-pyran-5-one
SMILESCO[C@@H]1C=C(Cl)C(=O)[C@H](C)O1
InChIInChI=1S/C7H9ClO3/c1-4-7(9)5(8)3-6(10-2)11-4/h3-4,6H,1-2H3/t4-,6-/m0/s1
InChIKeyDHPZIGNTAGIVKP-NJGYIYPDSA-N
MW176.60 g/mol
LogP1.07
Rot. Bonds1

About (2S,6S)-4-chloro-2-methoxy-6-methyl-2H-pyran-5-one

(2S,6S)-4-chloro-2-methoxy-6-methyl-2H-pyran-5-one (PubChem CID 130891459) has the molecular formula C7H9ClO3 and a molecular weight of 176.60 g/mol. Its IUPAC name is (2S,6S)-4-chloro-2-methoxy-6-methyl-2H-pyran-5-one.

Molecular Properties

Compound Name(2S,6S)-4-chloro-2-methoxy-6-methyl-2H-pyran-5-one
PubChem CID130891459
Molecular FormulaC7H9ClO3
Molecular Weight176.60 g/mol
Exact Mass176.02
IUPAC Name(2S,6S)-4-chloro-2-methoxy-6-methyl-2H-pyran-5-one
SMILESCO[C@@H]1C=C(Cl)C(=O)[C@H](C)O1
InChIInChI=1S/C7H9ClO3/c1-4-7(9)5(8)3-6(10-2)11-4/h3-4,6H,1-2H3/t4-,6-/m0/s1
InChIKeyDHPZIGNTAGIVKP-NJGYIYPDSA-N
XLogP1.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.60
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

methyl 5-methoxy-2-methyl-2,5-dihydrofuran-3-carboxylate
CID 135006582
(2R,6S)-4,6-dimethoxy-2-methyl-2H-pyran-5-one
CID 170990689
4-methylthietane-2,3-dione
CID 18989872
6-methoxy-2-methyloxan-3-one
CID 13011795
3,4-dimethoxycyclobutane-1,2-dione
CID 52953770
(6-methyl-5-oxo-2H-pyran-2-yl) acetate
CID 13031642
(2R)-4-chloro-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 102241496
(4E,6R)-2-methoxy-4-methoxyimino-6-methyloxan-3-one
CID 121475911
(2R,4R,5R,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-one
CID 130993237
(2R,4S,5R,6S)-4,5,6-trimethoxy-2-methyloxan-3-one
CID 70005413
5-ethyl-4-methoxy-2-methylthiophen-3-one
CID 68629080
(2R,4S,6S)-4,6-dimethoxy-2-methyloxan-3-one
CID 130909521

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-4-chloro-2-methoxy-6-methyl-2H-pyran-5-one?
The IUPAC name of (2S,6S)-4-chloro-2-methoxy-6-methyl-2H-pyran-5-one (CID 130891459) is (2S,6S)-4-chloro-2-methoxy-6-methyl-2H-pyran-5-one.
What is the SMILES notation for (2S,6S)-4-chloro-2-methoxy-6-methyl-2H-pyran-5-one?
The canonical SMILES for (2S,6S)-4-chloro-2-methoxy-6-methyl-2H-pyran-5-one is CO[C@@H]1C=C(Cl)C(=O)[C@H](C)O1.
What is the InChIKey of (2S,6S)-4-chloro-2-methoxy-6-methyl-2H-pyran-5-one?
The InChIKey is DHPZIGNTAGIVKP-NJGYIYPDSA-N. The full InChI is InChI=1S/C7H9ClO3/c1-4-7(9)5(8)3-6(10-2)11-4/h3-4,6H,1-2H3/t4-,6-/m0/s1.
What are the key properties of (2S,6S)-4-chloro-2-methoxy-6-methyl-2H-pyran-5-one?
(2S,6S)-4-chloro-2-methoxy-6-methyl-2H-pyran-5-one has a molecular weight of 176.60 g/mol, XLogP of 1.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-4-chloro-2-methoxy-6-methyl-2H-pyran-5-one is sourced from PubChem (CID 130891459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).