methyl 4-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-methoxy-3-oxopropyl]benzoate

C18H18O7 — CID 97424070

IUPACmethyl 4-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-methoxy-3-oxopropyl]benzoate
SMILESCOC(=O)C[C@@H](c1ccc(C(=O)OC)cc1)c1oc(C)cc(=O)c1O
InChIInChI=1S/C18H18O7/c1-10-8-14(19)16(21)17(25-10)13(9-15(20)23-2)11-4-6-12(7-5-11)18(22)24-3/h4-8,13,21H,9H2,1-3H3/t13-/m0/s1
InChIKeyXVNXWOZKVDZZAX-ZDUSSCGKSA-N
MW346.34 g/mol
LogP2.14
Rot. Bonds5

About methyl 4-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-methoxy-3-oxopropyl]benzoate

methyl 4-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-methoxy-3-oxopropyl]benzoate (PubChem CID 97424070) has the molecular formula C18H18O7 and a molecular weight of 346.34 g/mol. Its IUPAC name is methyl 4-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-methoxy-3-oxopropyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-methoxy-3-oxopropyl]benzoate
PubChem CID97424070
Molecular FormulaC18H18O7
Molecular Weight346.34 g/mol
Exact Mass346.11
IUPAC Namemethyl 4-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-methoxy-3-oxopropyl]benzoate
SMILESCOC(=O)C[C@@H](c1ccc(C(=O)OC)cc1)c1oc(C)cc(=O)c1O
InChIInChI=1S/C18H18O7/c1-10-8-14(19)16(21)17(25-10)13(9-15(20)23-2)11-4-6-12(7-5-11)18(22)24-3/h4-8,13,21H,9H2,1-3H3/t13-/m0/s1
InChIKeyXVNXWOZKVDZZAX-ZDUSSCGKSA-N
XLogP2.14
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-methoxy-3-oxopropyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(4-hydroxyphenyl)propanoate
CID 97424566
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 (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-(5-methylfuran-2-yl)propanoate
CID 71826302
methyl (3R)-3-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
CID 97265416
methyl (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
CID 97424811
methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(2,3,4-trifluorophenyl)propanoate
CID 71706490
4-[(1R)-3-amino-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxopropyl]benzoic acid
CID 99997462
methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(2-methylpyrazol-3-yl)propanoate
CID 97265461
methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(2-methylpyrazol-3-yl)propanoate
CID 71705981
methyl 4-[(1S)-1-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-methoxy-3-oxopropyl]benzoate
CID 124876870

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-methoxy-3-oxopropyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-methoxy-3-oxopropyl]benzoate (CID 97424070) is methyl 4-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-methoxy-3-oxopropyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-methoxy-3-oxopropyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-methoxy-3-oxopropyl]benzoate is COC(=O)C[C@@H](c1ccc(C(=O)OC)cc1)c1oc(C)cc(=O)c1O.
What is the InChIKey of methyl 4-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-methoxy-3-oxopropyl]benzoate?
The InChIKey is XVNXWOZKVDZZAX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18O7/c1-10-8-14(19)16(21)17(25-10)13(9-15(20)23-2)11-4-6-12(7-5-11)18(22)24-3/h4-8,13,21H,9H2,1-3H3/t13-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-methoxy-3-oxopropyl]benzoate?
methyl 4-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-methoxy-3-oxopropyl]benzoate has a molecular weight of 346.34 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-methoxy-3-oxopropyl]benzoate is sourced from PubChem (CID 97424070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).