methyl 2-[4-methyl-2-oxo-7-[(2R)-3-oxobutan-2-yl]oxychromen-3-yl]acetate

C17H18O6 — CID 906861

IUPACmethyl 2-[4-methyl-2-oxo-7-[(2R)-3-oxobutan-2-yl]oxychromen-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2ccc(O[C@H](C)C(C)=O)cc2oc1=O
InChIInChI=1S/C17H18O6/c1-9-13-6-5-12(22-11(3)10(2)18)7-15(13)23-17(20)14(9)8-16(19)21-4/h5-7,11H,8H2,1-4H3/t11-/m1/s1
InChIKeyBKTAZUXBSBVSGY-LLVKDONJSA-N
MW318.33 g/mol
LogP2.17
Rot. Bonds5

About methyl 2-[4-methyl-2-oxo-7-[(2R)-3-oxobutan-2-yl]oxychromen-3-yl]acetate

methyl 2-[4-methyl-2-oxo-7-[(2R)-3-oxobutan-2-yl]oxychromen-3-yl]acetate (PubChem CID 906861) has the molecular formula C17H18O6 and a molecular weight of 318.33 g/mol. Its IUPAC name is methyl 2-[4-methyl-2-oxo-7-[(2R)-3-oxobutan-2-yl]oxychromen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-methyl-2-oxo-7-[(2R)-3-oxobutan-2-yl]oxychromen-3-yl]acetate
PubChem CID906861
Molecular FormulaC17H18O6
Molecular Weight318.33 g/mol
Exact Mass318.11
IUPAC Namemethyl 2-[4-methyl-2-oxo-7-[(2R)-3-oxobutan-2-yl]oxychromen-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2ccc(O[C@H](C)C(C)=O)cc2oc1=O
InChIInChI=1S/C17H18O6/c1-9-13-6-5-12(22-11(3)10(2)18)7-15(13)23-17(20)14(9)8-16(19)21-4/h5-7,11H,8H2,1-4H3/t11-/m1/s1
InChIKeyBKTAZUXBSBVSGY-LLVKDONJSA-N
XLogP2.17
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze methyl 2-[4-methyl-2-oxo-7-[(2R)-3-oxobutan-2-yl]oxychromen-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R)-2-[3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxochromen-7-yl]oxypropanoate
CID 907412
methyl 2-[4-methyl-2-oxo-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-3-yl]acetate
CID 1307141
methyl 2-[6-chloro-4-methyl-2-oxo-7-(3-oxobutan-2-yloxy)chromen-3-yl]acetate
CID 2946152
methyl 2-(7-amino-4-methyl-2-oxochromen-3-yl)acetate
CID 86668467
methyl 2-[7-[(4-bromophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate
CID 1307271
methyl 2-[7-[2-(diethylamino)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate
CID 1297076
2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid
CID 3645981
2-[4-methyl-3-(2-methylpropyl)-2-oxochromen-7-yl]oxypropanoate
CID 3706072
(2S)-2-[4-methyl-3-(2-methylpropyl)-2-oxochromen-7-yl]oxypropanoate
CID 6922533
(2R)-2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid
CID 701615
3-[(2S)-3-oxobutan-2-yl]oxybenzo[c]chromen-6-one
CID 914972
methyl 2-(7-acetyloxy-3-bromo-2-oxochromen-4-yl)acetate
CID 134867768

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-methyl-2-oxo-7-[(2R)-3-oxobutan-2-yl]oxychromen-3-yl]acetate?
The IUPAC name of methyl 2-[4-methyl-2-oxo-7-[(2R)-3-oxobutan-2-yl]oxychromen-3-yl]acetate (CID 906861) is methyl 2-[4-methyl-2-oxo-7-[(2R)-3-oxobutan-2-yl]oxychromen-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-methyl-2-oxo-7-[(2R)-3-oxobutan-2-yl]oxychromen-3-yl]acetate?
The canonical SMILES for methyl 2-[4-methyl-2-oxo-7-[(2R)-3-oxobutan-2-yl]oxychromen-3-yl]acetate is COC(=O)Cc1c(C)c2ccc(O[C@H](C)C(C)=O)cc2oc1=O.
What is the InChIKey of methyl 2-[4-methyl-2-oxo-7-[(2R)-3-oxobutan-2-yl]oxychromen-3-yl]acetate?
The InChIKey is BKTAZUXBSBVSGY-LLVKDONJSA-N. The full InChI is InChI=1S/C17H18O6/c1-9-13-6-5-12(22-11(3)10(2)18)7-15(13)23-17(20)14(9)8-16(19)21-4/h5-7,11H,8H2,1-4H3/t11-/m1/s1.
What are the key properties of methyl 2-[4-methyl-2-oxo-7-[(2R)-3-oxobutan-2-yl]oxychromen-3-yl]acetate?
methyl 2-[4-methyl-2-oxo-7-[(2R)-3-oxobutan-2-yl]oxychromen-3-yl]acetate has a molecular weight of 318.33 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-methyl-2-oxo-7-[(2R)-3-oxobutan-2-yl]oxychromen-3-yl]acetate is sourced from PubChem (CID 906861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).