2-methoxy-3,5-dimethyl-6-[(2R,4Z)-4-[(E)-2-methyl-3-(4-methylsulfonylphenyl)prop-2-enylidene]oxolan-2-yl]pyran-4-one

C23H26O6S — CID 122606040

IUPAC2-methoxy-3,5-dimethyl-6-[(2R,4Z)-4-[(E)-2-methyl-3-(4-methylsulfonylphenyl)prop-2-enylidene]oxolan-2-yl]pyran-4-one
SMILESCOc1oc([C@H]2C/C(=C/C(C)=C/c3ccc(S(C)(=O)=O)cc3)CO2)c(C)c(=O)c1C
InChIInChI=1S/C23H26O6S/c1-14(10-17-6-8-19(9-7-17)30(5,25)26)11-18-12-20(28-13-18)22-15(2)21(24)16(3)23(27-4)29-22/h6-11,20H,12-13H2,1-5H3/b14-10+,18-11-/t20-/m1/s1
InChIKeyNZBQLAGDCJKMLZ-PCMJFATASA-N
MW430.52 g/mol
LogP4.16
Rot. Bonds5

About 2-methoxy-3,5-dimethyl-6-[(2R,4Z)-4-[(E)-2-methyl-3-(4-methylsulfonylphenyl)prop-2-enylidene]oxolan-2-yl]pyran-4-one

2-methoxy-3,5-dimethyl-6-[(2R,4Z)-4-[(E)-2-methyl-3-(4-methylsulfonylphenyl)prop-2-enylidene]oxolan-2-yl]pyran-4-one (PubChem CID 122606040) has the molecular formula C23H26O6S and a molecular weight of 430.52 g/mol. Its IUPAC name is 2-methoxy-3,5-dimethyl-6-[(2R,4Z)-4-[(E)-2-methyl-3-(4-methylsulfonylphenyl)prop-2-enylidene]oxolan-2-yl]pyran-4-one.

Molecular Properties

Compound Name2-methoxy-3,5-dimethyl-6-[(2R,4Z)-4-[(E)-2-methyl-3-(4-methylsulfonylphenyl)prop-2-enylidene]oxolan-2-yl]pyran-4-one
PubChem CID122606040
Molecular FormulaC23H26O6S
Molecular Weight430.52 g/mol
Exact Mass430.15
IUPAC Name2-methoxy-3,5-dimethyl-6-[(2R,4Z)-4-[(E)-2-methyl-3-(4-methylsulfonylphenyl)prop-2-enylidene]oxolan-2-yl]pyran-4-one
SMILESCOc1oc([C@H]2C/C(=C/C(C)=C/c3ccc(S(C)(=O)=O)cc3)CO2)c(C)c(=O)c1C
InChIInChI=1S/C23H26O6S/c1-14(10-17-6-8-19(9-7-17)30(5,25)26)11-18-12-20(28-13-18)22-15(2)21(24)16(3)23(27-4)29-22/h6-11,20H,12-13H2,1-5H3/b14-10+,18-11-/t20-/m1/s1
InChIKeyNZBQLAGDCJKMLZ-PCMJFATASA-N
XLogP4.16
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-hydroxy-4-[3-[5-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)oxolan-3-ylidene]-2-methylprop-1-enyl]benzeneamine oxide
CID 163122210
4-[(Z,3Z)-3-[(5S)-5-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)oxolan-3-ylidene]-2-methylprop-1-enyl]benzonitrile
CID 11696515
5-methyl-6-[(E)-1-(4-methylsulfonylphenyl)prop-1-en-2-yl]diazinan-3-one
CID 70436476
4-methyl-3-[1-(4-methylsulfonylphenyl)prop-1-en-2-yl]-4,5-dihydro-1H-pyridazin-6-one
CID 70436478
ethyl (Z)-3-(4-methylsulfonylphenyl)prop-2-enoate
CID 86308026
2-[8-[4-[hydroxy(oxido)amino]phenyl]-1,3,5-trimethylspiro[bicyclo[4.2.0]octa-2,4-diene-7,4'-oxolane]-2'-yl]-6-methoxy-3,5-dimethylpyran-4-one
CID 163117240
4-hydroxy-6-methyl-3-[3-(4-methylsulfonylphenyl)prop-2-enoyl]pyran-2-one
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(Z)-3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one
CID 46934100
2-methoxy-3,5-dimethyl-6-[(2Z,4Z,6E,8E)-4,6,8-trimethyldeca-2,4,6,8-tetraen-2-yl]pyran-4-one
CID 102474892
2-methoxy-5-[1-(4-methylsulfonylphenyl)-2-(oxolan-2-yl)ethyl]-1H-pyrrole
CID 141298039
2,2-dimethyl-3-(4-methylsulfonylphenoxy)cyclobutan-1-one
CID 66367458
(5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(4-methylsulfonylphenyl)methylidene]cyclopentan-1-one
CID 154183912

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3,5-dimethyl-6-[(2R,4Z)-4-[(E)-2-methyl-3-(4-methylsulfonylphenyl)prop-2-enylidene]oxolan-2-yl]pyran-4-one?
The IUPAC name of 2-methoxy-3,5-dimethyl-6-[(2R,4Z)-4-[(E)-2-methyl-3-(4-methylsulfonylphenyl)prop-2-enylidene]oxolan-2-yl]pyran-4-one (CID 122606040) is 2-methoxy-3,5-dimethyl-6-[(2R,4Z)-4-[(E)-2-methyl-3-(4-methylsulfonylphenyl)prop-2-enylidene]oxolan-2-yl]pyran-4-one.
What is the SMILES notation for 2-methoxy-3,5-dimethyl-6-[(2R,4Z)-4-[(E)-2-methyl-3-(4-methylsulfonylphenyl)prop-2-enylidene]oxolan-2-yl]pyran-4-one?
The canonical SMILES for 2-methoxy-3,5-dimethyl-6-[(2R,4Z)-4-[(E)-2-methyl-3-(4-methylsulfonylphenyl)prop-2-enylidene]oxolan-2-yl]pyran-4-one is COc1oc([C@H]2C/C(=C/C(C)=C/c3ccc(S(C)(=O)=O)cc3)CO2)c(C)c(=O)c1C.
What is the InChIKey of 2-methoxy-3,5-dimethyl-6-[(2R,4Z)-4-[(E)-2-methyl-3-(4-methylsulfonylphenyl)prop-2-enylidene]oxolan-2-yl]pyran-4-one?
The InChIKey is NZBQLAGDCJKMLZ-PCMJFATASA-N. The full InChI is InChI=1S/C23H26O6S/c1-14(10-17-6-8-19(9-7-17)30(5,25)26)11-18-12-20(28-13-18)22-15(2)21(24)16(3)23(27-4)29-22/h6-11,20H,12-13H2,1-5H3/b14-10+,18-11-/t20-/m1/s1.
What are the key properties of 2-methoxy-3,5-dimethyl-6-[(2R,4Z)-4-[(E)-2-methyl-3-(4-methylsulfonylphenyl)prop-2-enylidene]oxolan-2-yl]pyran-4-one?
2-methoxy-3,5-dimethyl-6-[(2R,4Z)-4-[(E)-2-methyl-3-(4-methylsulfonylphenyl)prop-2-enylidene]oxolan-2-yl]pyran-4-one has a molecular weight of 430.52 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3,5-dimethyl-6-[(2R,4Z)-4-[(E)-2-methyl-3-(4-methylsulfonylphenyl)prop-2-enylidene]oxolan-2-yl]pyran-4-one is sourced from PubChem (CID 122606040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).