[(3S)-3-(4-methoxy-5-methyl-6-oxopyran-2-yl)butyl] acetate

C13H18O5 — CID 170990148

IUPAC[(3S)-3-(4-methoxy-5-methyl-6-oxopyran-2-yl)butyl] acetate
SMILESCOc1cc([C@@H](C)CCOC(C)=O)oc(=O)c1C
InChIInChI=1S/C13H18O5/c1-8(5-6-17-10(3)14)11-7-12(16-4)9(2)13(15)18-11/h7-8H,5-6H2,1-4H3/t8-/m0/s1
InChIKeyIFUCLADIXFCVIQ-QMMMGPOBSA-N
MW254.28 g/mol
LogP2.01
Rot. Bonds5

About [(3S)-3-(4-methoxy-5-methyl-6-oxopyran-2-yl)butyl] acetate

[(3S)-3-(4-methoxy-5-methyl-6-oxopyran-2-yl)butyl] acetate (PubChem CID 170990148) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is [(3S)-3-(4-methoxy-5-methyl-6-oxopyran-2-yl)butyl] acetate.

Molecular Properties

Compound Name[(3S)-3-(4-methoxy-5-methyl-6-oxopyran-2-yl)butyl] acetate
PubChem CID170990148
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name[(3S)-3-(4-methoxy-5-methyl-6-oxopyran-2-yl)butyl] acetate
SMILESCOc1cc([C@@H](C)CCOC(C)=O)oc(=O)c1C
InChIInChI=1S/C13H18O5/c1-8(5-6-17-10(3)14)11-7-12(16-4)9(2)13(15)18-11/h7-8H,5-6H2,1-4H3/t8-/m0/s1
InChIKeyIFUCLADIXFCVIQ-QMMMGPOBSA-N
XLogP2.01
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2H-Pyran-5-carboxylic acid, 4,6-dimethyl-2-oxo-, methyl ester
CID 170485
ethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate
CID 76918
Nectriapyrone
CID 5358550
Placidene C
CID 11481458
Nigerapyrone D
CID 53483953
2H-Pyran-2-one, 4-methoxy-5-methyl-6-propyl-
CID 11309896
4-Methyl-6-isobutyl-2-pyranone
CID 6429146
Ifhbfwlmlspism-fkjilziqsa-
CID 11368654
4-Methoxy-3-methyl-6-(4-methylpentyl)pyran-2-one
CID 146684006
Shjhziupbjkxfy-kzzdlznxsa-
CID 21727788
6-(Butan-2-yl)-4-hydroxy-3-methyl-2H-pyran-2-one
CID 54692159
Placidene E
CID 11183425

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(4-methoxy-5-methyl-6-oxopyran-2-yl)butyl] acetate?
The IUPAC name of [(3S)-3-(4-methoxy-5-methyl-6-oxopyran-2-yl)butyl] acetate (CID 170990148) is [(3S)-3-(4-methoxy-5-methyl-6-oxopyran-2-yl)butyl] acetate.
What is the SMILES notation for [(3S)-3-(4-methoxy-5-methyl-6-oxopyran-2-yl)butyl] acetate?
The canonical SMILES for [(3S)-3-(4-methoxy-5-methyl-6-oxopyran-2-yl)butyl] acetate is COc1cc([C@@H](C)CCOC(C)=O)oc(=O)c1C.
What is the InChIKey of [(3S)-3-(4-methoxy-5-methyl-6-oxopyran-2-yl)butyl] acetate?
The InChIKey is IFUCLADIXFCVIQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H18O5/c1-8(5-6-17-10(3)14)11-7-12(16-4)9(2)13(15)18-11/h7-8H,5-6H2,1-4H3/t8-/m0/s1.
What are the key properties of [(3S)-3-(4-methoxy-5-methyl-6-oxopyran-2-yl)butyl] acetate?
[(3S)-3-(4-methoxy-5-methyl-6-oxopyran-2-yl)butyl] acetate has a molecular weight of 254.28 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(4-methoxy-5-methyl-6-oxopyran-2-yl)butyl] acetate is sourced from PubChem (CID 170990148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).