(2S)-2-[4-[5,7-bis[(2-methoxyacetyl)oxy]-4-oxochromen-3-yl]phenyl]-2-methoxyacetic acid

C24H22O11 — CID 125121041

IUPAC(2S)-2-[4-[5,7-bis[(2-methoxyacetyl)oxy]-4-oxochromen-3-yl]phenyl]-2-methoxyacetic acid
SMILESCOCC(=O)Oc1cc(OC(=O)COC)c2c(=O)c(-c3ccc([C@H](OC)C(=O)O)cc3)coc2c1
InChIInChI=1S/C24H22O11/c1-30-11-19(25)34-15-8-17-21(18(9-15)35-20(26)12-31-2)22(27)16(10-33-17)13-4-6-14(7-5-13)23(32-3)24(28)29/h4-10,23H,11-12H2,1-3H3,(H,28,29)/t23-/m0/s1
InChIKeyHTXHRQRACIWXGH-QHCPKHFHSA-N
MW486.43 g/mol
LogP2.34
Rot. Bonds10

About (2S)-2-[4-[5,7-bis[(2-methoxyacetyl)oxy]-4-oxochromen-3-yl]phenyl]-2-methoxyacetic acid

(2S)-2-[4-[5,7-bis[(2-methoxyacetyl)oxy]-4-oxochromen-3-yl]phenyl]-2-methoxyacetic acid (PubChem CID 125121041) has the molecular formula C24H22O11 and a molecular weight of 486.43 g/mol. Its IUPAC name is (2S)-2-[4-[5,7-bis[(2-methoxyacetyl)oxy]-4-oxochromen-3-yl]phenyl]-2-methoxyacetic acid.

Molecular Properties

Compound Name(2S)-2-[4-[5,7-bis[(2-methoxyacetyl)oxy]-4-oxochromen-3-yl]phenyl]-2-methoxyacetic acid
PubChem CID125121041
Molecular FormulaC24H22O11
Molecular Weight486.43 g/mol
Exact Mass486.12
IUPAC Name(2S)-2-[4-[5,7-bis[(2-methoxyacetyl)oxy]-4-oxochromen-3-yl]phenyl]-2-methoxyacetic acid
SMILESCOCC(=O)Oc1cc(OC(=O)COC)c2c(=O)c(-c3ccc([C@H](OC)C(=O)O)cc3)coc2c1
InChIInChI=1S/C24H22O11/c1-30-11-19(25)34-15-8-17-21(18(9-15)35-20(26)12-31-2)22(27)16(10-33-17)13-4-6-14(7-5-13)23(32-3)24(28)29/h4-10,23H,11-12H2,1-3H3,(H,28,29)/t23-/m0/s1
InChIKeyHTXHRQRACIWXGH-QHCPKHFHSA-N
XLogP2.34
TPSA147.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.43
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[4-[5,7-bis[(1R)-1-carboxyethoxy]-4-oxochromen-3-yl]phenoxy]propanoic acid
CID 125121208
(4-oxo-3-phenylchromen-7-yl) 2-methoxyacetate
CID 23965769
(2S)-2-[4-[7-[(1R)-1-carboxyethoxy]-5-[(1S)-1-carboxyethoxy]-4-oxochromen-3-yl]phenoxy]propanoic acid
CID 125121207
5,7-dimethoxy-3-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 141204632
N-[2-[4-[5,7-bis[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-4-oxochromen-3-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 4964697
[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-(5,7-diacetyloxy-4-oxochromen-3-yl)phenoxy]oxan-2-yl]methyl acetate
CID 2817549
[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] N-(2-bromoethyl)carbamate
CID 70687672
methyl (2S)-2-[[[5-acetyloxy-3-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
CID 127029055
[4-[5-hexanoyloxy-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl]phenyl] hexanoate
CID 25156644
[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] N-ethyl-N-methylcarbamate
CID 71664178
[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
CID 99649210
7-(2-hydroxyethoxy)-5-methyl-3-phenylchromen-4-one
CID 22641127

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[5,7-bis[(2-methoxyacetyl)oxy]-4-oxochromen-3-yl]phenyl]-2-methoxyacetic acid?
The IUPAC name of (2S)-2-[4-[5,7-bis[(2-methoxyacetyl)oxy]-4-oxochromen-3-yl]phenyl]-2-methoxyacetic acid (CID 125121041) is (2S)-2-[4-[5,7-bis[(2-methoxyacetyl)oxy]-4-oxochromen-3-yl]phenyl]-2-methoxyacetic acid.
What is the SMILES notation for (2S)-2-[4-[5,7-bis[(2-methoxyacetyl)oxy]-4-oxochromen-3-yl]phenyl]-2-methoxyacetic acid?
The canonical SMILES for (2S)-2-[4-[5,7-bis[(2-methoxyacetyl)oxy]-4-oxochromen-3-yl]phenyl]-2-methoxyacetic acid is COCC(=O)Oc1cc(OC(=O)COC)c2c(=O)c(-c3ccc([C@H](OC)C(=O)O)cc3)coc2c1.
What is the InChIKey of (2S)-2-[4-[5,7-bis[(2-methoxyacetyl)oxy]-4-oxochromen-3-yl]phenyl]-2-methoxyacetic acid?
The InChIKey is HTXHRQRACIWXGH-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H22O11/c1-30-11-19(25)34-15-8-17-21(18(9-15)35-20(26)12-31-2)22(27)16(10-33-17)13-4-6-14(7-5-13)23(32-3)24(28)29/h4-10,23H,11-12H2,1-3H3,(H,28,29)/t23-/m0/s1.
What are the key properties of (2S)-2-[4-[5,7-bis[(2-methoxyacetyl)oxy]-4-oxochromen-3-yl]phenyl]-2-methoxyacetic acid?
(2S)-2-[4-[5,7-bis[(2-methoxyacetyl)oxy]-4-oxochromen-3-yl]phenyl]-2-methoxyacetic acid has a molecular weight of 486.43 g/mol, XLogP of 2.34, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[5,7-bis[(2-methoxyacetyl)oxy]-4-oxochromen-3-yl]phenyl]-2-methoxyacetic acid is sourced from PubChem (CID 125121041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).