methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-(4-methoxyphenyl)-4-oxobutanoate

C18H18O7 — CID 125429219

IUPACmethyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-(4-methoxyphenyl)-4-oxobutanoate
SMILESCOC(=O)C[C@H](C(=O)c1ccc(OC)cc1)c1oc(C)cc(=O)c1O
InChIInChI=1S/C18H18O7/c1-10-8-14(19)17(22)18(25-10)13(9-15(20)24-3)16(21)11-4-6-12(23-2)7-5-11/h4-8,13,22H,9H2,1-3H3/t13-/m1/s1
InChIKeyOVLWGCFCVBVRQO-CYBMUJFWSA-N
MW346.34 g/mol
LogP2.19
Rot. Bonds6

About methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-(4-methoxyphenyl)-4-oxobutanoate

methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-(4-methoxyphenyl)-4-oxobutanoate (PubChem CID 125429219) has the molecular formula C18H18O7 and a molecular weight of 346.34 g/mol. Its IUPAC name is methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-(4-methoxyphenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-(4-methoxyphenyl)-4-oxobutanoate
PubChem CID125429219
Molecular FormulaC18H18O7
Molecular Weight346.34 g/mol
Exact Mass346.11
IUPAC Namemethyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-(4-methoxyphenyl)-4-oxobutanoate
SMILESCOC(=O)C[C@H](C(=O)c1ccc(OC)cc1)c1oc(C)cc(=O)c1O
InChIInChI=1S/C18H18O7/c1-10-8-14(19)17(22)18(25-10)13(9-15(20)24-3)16(21)11-4-6-12(23-2)7-5-11/h4-8,13,22H,9H2,1-3H3/t13-/m1/s1
InChIKeyOVLWGCFCVBVRQO-CYBMUJFWSA-N
XLogP2.19
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-(4-methoxyphenyl)-4-oxobutanoate with MolForge

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Related Compounds

methyl 4-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-methoxy-3-oxopropyl]benzoate
CID 97424070
methyl (3S)-3-(2-fluoro-4-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
CID 97265333
methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(4-hydroxyphenyl)propanoate
CID 97424566
methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(5-methylfuran-2-yl)propanoate
CID 71826302
methyl 3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
CID 71826169
methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(3-hydroxyphenyl)propanoate
CID 97423901
methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(5-phenylfuran-2-yl)propanoate
CID 71826838
methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-[4-(2-methylprop-2-enoxy)phenyl]propanoate
CID 97424381
methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(2-methylpyrazol-3-yl)propanoate
CID 71705981
methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(2-methylpyrazol-3-yl)propanoate
CID 97265461
methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate
CID 97425350
3-hydroxy-2-[2-(4-methoxyphenyl)-1-[3-(N-methylanilino)propylamino]-2-oxoethyl]-6-methylpyran-4-one
CID 139029904

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-(4-methoxyphenyl)-4-oxobutanoate?
The IUPAC name of methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-(4-methoxyphenyl)-4-oxobutanoate (CID 125429219) is methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-(4-methoxyphenyl)-4-oxobutanoate.
What is the SMILES notation for methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-(4-methoxyphenyl)-4-oxobutanoate?
The canonical SMILES for methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-(4-methoxyphenyl)-4-oxobutanoate is COC(=O)C[C@H](C(=O)c1ccc(OC)cc1)c1oc(C)cc(=O)c1O.
What is the InChIKey of methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-(4-methoxyphenyl)-4-oxobutanoate?
The InChIKey is OVLWGCFCVBVRQO-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18O7/c1-10-8-14(19)17(22)18(25-10)13(9-15(20)24-3)16(21)11-4-6-12(23-2)7-5-11/h4-8,13,22H,9H2,1-3H3/t13-/m1/s1.
What are the key properties of methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-(4-methoxyphenyl)-4-oxobutanoate?
methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-(4-methoxyphenyl)-4-oxobutanoate has a molecular weight of 346.34 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-(4-methoxyphenyl)-4-oxobutanoate is sourced from PubChem (CID 125429219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).