(2S)-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoic acid

C18H16O6 — CID 704611

IUPAC(2S)-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoic acid
SMILESCOc1ccc2c(c1)c(=O)oc1c(C)c(O[C@@H](C)C(=O)O)ccc12
InChIInChI=1S/C18H16O6/c1-9-15(23-10(2)17(19)20)7-6-13-12-5-4-11(22-3)8-14(12)18(21)24-16(9)13/h4-8,10H,1-3H3,(H,19,20)/t10-/m0/s1
InChIKeyIQIYKIMABPAWBH-JTQLQIEISA-N
MW328.32 g/mol
LogP3.12
Rot. Bonds4

About (2S)-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoic acid

(2S)-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoic acid (PubChem CID 704611) has the molecular formula C18H16O6 and a molecular weight of 328.32 g/mol. Its IUPAC name is (2S)-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoic acid
PubChem CID704611
Molecular FormulaC18H16O6
Molecular Weight328.32 g/mol
Exact Mass328.09
IUPAC Name(2S)-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoic acid
SMILESCOc1ccc2c(c1)c(=O)oc1c(C)c(O[C@@H](C)C(=O)O)ccc12
InChIInChI=1S/C18H16O6/c1-9-15(23-10(2)17(19)20)7-6-13-12-5-4-11(22-3)8-14(12)18(21)24-16(9)13/h4-8,10H,1-3H3,(H,19,20)/t10-/m0/s1
InChIKeyIQIYKIMABPAWBH-JTQLQIEISA-N
XLogP3.12
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'coumarin_A(2)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxy-2-phenylacetic acid
CID 1188203
2-(8-methoxy-6-oxobenzo[c]chromen-3-yl)oxypropanoic acid
CID 2906441
8-methoxy-4-methyl-3-phenacyloxybenzo[c]chromen-6-one
CID 2185542
8-methoxy-3-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylbenzo[c]chromen-6-one
CID 1322249
(2R)-2-[3-(carboxymethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxypropanoic acid
CID 907621
N-(2,6-dimethylphenyl)-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetamide
CID 1305633
(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3823673
(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3801278
(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 6575722
ethyl (2R)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxypropanoate
CID 1332926
3-methoxy-4-methylbenzo[c]chromen-6-one
CID 681437
2-[2-(2-aminoethyl)-5-methoxyphenoxy]propanoic acid
CID 55134399

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoic acid?
The IUPAC name of (2S)-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoic acid (CID 704611) is (2S)-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoic acid.
What is the SMILES notation for (2S)-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoic acid?
The canonical SMILES for (2S)-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoic acid is COc1ccc2c(c1)c(=O)oc1c(C)c(O[C@@H](C)C(=O)O)ccc12.
What is the InChIKey of (2S)-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoic acid?
The InChIKey is IQIYKIMABPAWBH-JTQLQIEISA-N. The full InChI is InChI=1S/C18H16O6/c1-9-15(23-10(2)17(19)20)7-6-13-12-5-4-11(22-3)8-14(12)18(21)24-16(9)13/h4-8,10H,1-3H3,(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoic acid?
(2S)-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoic acid has a molecular weight of 328.32 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoic acid is sourced from PubChem (CID 704611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).