(2S)-2-[4-[7-[(1R)-1-carboxyethoxy]-5-[(1S)-1-carboxyethoxy]-4-oxochromen-3-yl]phenoxy]propanoic acid

C24H22O11 — CID 125121207

IUPAC(2S)-2-[4-[7-[(1R)-1-carboxyethoxy]-5-[(1S)-1-carboxyethoxy]-4-oxochromen-3-yl]phenoxy]propanoic acid
SMILESC[C@H](Oc1ccc(-c2coc3cc(O[C@H](C)C(=O)O)cc(O[C@@H](C)C(=O)O)c3c2=O)cc1)C(=O)O
InChIInChI=1S/C24H22O11/c1-11(22(26)27)33-15-6-4-14(5-7-15)17-10-32-18-8-16(34-12(2)23(28)29)9-19(20(18)21(17)25)35-13(3)24(30)31/h4-13H,1-3H3,(H,26,27)(H,28,29)(H,30,31)/t11-,12+,13-/m0/s1
InChIKeyVDGZSGYBLOIURE-XQQFMLRXSA-N
MW486.43 g/mol
LogP3.02
Rot. Bonds10

About (2S)-2-[4-[7-[(1R)-1-carboxyethoxy]-5-[(1S)-1-carboxyethoxy]-4-oxochromen-3-yl]phenoxy]propanoic acid

(2S)-2-[4-[7-[(1R)-1-carboxyethoxy]-5-[(1S)-1-carboxyethoxy]-4-oxochromen-3-yl]phenoxy]propanoic acid (PubChem CID 125121207) has the molecular formula C24H22O11 and a molecular weight of 486.43 g/mol. Its IUPAC name is (2S)-2-[4-[7-[(1R)-1-carboxyethoxy]-5-[(1S)-1-carboxyethoxy]-4-oxochromen-3-yl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[7-[(1R)-1-carboxyethoxy]-5-[(1S)-1-carboxyethoxy]-4-oxochromen-3-yl]phenoxy]propanoic acid
PubChem CID125121207
Molecular FormulaC24H22O11
Molecular Weight486.43 g/mol
Exact Mass486.12
IUPAC Name(2S)-2-[4-[7-[(1R)-1-carboxyethoxy]-5-[(1S)-1-carboxyethoxy]-4-oxochromen-3-yl]phenoxy]propanoic acid
SMILESC[C@H](Oc1ccc(-c2coc3cc(O[C@H](C)C(=O)O)cc(O[C@@H](C)C(=O)O)c3c2=O)cc1)C(=O)O
InChIInChI=1S/C24H22O11/c1-11(22(26)27)33-15-6-4-14(5-7-15)17-10-32-18-8-16(34-12(2)23(28)29)9-19(20(18)21(17)25)35-13(3)24(30)31/h4-13H,1-3H3,(H,26,27)(H,28,29)(H,30,31)/t11-,12+,13-/m0/s1
InChIKeyVDGZSGYBLOIURE-XQQFMLRXSA-N
XLogP3.02
TPSA169.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.43
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[7-[(1R)-1-carboxyethoxy]-5-[(1S)-1-carboxyethoxy]-4-oxochromen-3-yl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[4-[7-[(1R)-1-carboxyethoxy]-5-[(1S)-1-carboxyethoxy]-4-oxochromen-3-yl]phenoxy]propanoic acid (CID 125121207) is (2S)-2-[4-[7-[(1R)-1-carboxyethoxy]-5-[(1S)-1-carboxyethoxy]-4-oxochromen-3-yl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[4-[7-[(1R)-1-carboxyethoxy]-5-[(1S)-1-carboxyethoxy]-4-oxochromen-3-yl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[4-[7-[(1R)-1-carboxyethoxy]-5-[(1S)-1-carboxyethoxy]-4-oxochromen-3-yl]phenoxy]propanoic acid is C[C@H](Oc1ccc(-c2coc3cc(O[C@H](C)C(=O)O)cc(O[C@@H](C)C(=O)O)c3c2=O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[4-[7-[(1R)-1-carboxyethoxy]-5-[(1S)-1-carboxyethoxy]-4-oxochromen-3-yl]phenoxy]propanoic acid?
The InChIKey is VDGZSGYBLOIURE-XQQFMLRXSA-N. The full InChI is InChI=1S/C24H22O11/c1-11(22(26)27)33-15-6-4-14(5-7-15)17-10-32-18-8-16(34-12(2)23(28)29)9-19(20(18)21(17)25)35-13(3)24(30)31/h4-13H,1-3H3,(H,26,27)(H,28,29)(H,30,31)/t11-,12+,13-/m0/s1.
What are the key properties of (2S)-2-[4-[7-[(1R)-1-carboxyethoxy]-5-[(1S)-1-carboxyethoxy]-4-oxochromen-3-yl]phenoxy]propanoic acid?
(2S)-2-[4-[7-[(1R)-1-carboxyethoxy]-5-[(1S)-1-carboxyethoxy]-4-oxochromen-3-yl]phenoxy]propanoic acid has a molecular weight of 486.43 g/mol, XLogP of 3.02, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[7-[(1R)-1-carboxyethoxy]-5-[(1S)-1-carboxyethoxy]-4-oxochromen-3-yl]phenoxy]propanoic acid is sourced from PubChem (CID 125121207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).