(3S,4R)-3,4,5-trihydroxy-6-[4-[2-(methylamino)-2-oxoethyl]-2-oxochromen-7-yl]oxyoxane-2-carboxylic acid

C18H19NO10 — CID 118026675

IUPAC(3S,4R)-3,4,5-trihydroxy-6-[4-[2-(methylamino)-2-oxoethyl]-2-oxochromen-7-yl]oxyoxane-2-carboxylic acid
SMILESCNC(=O)Cc1cc(=O)oc2cc(OC3OC(C(=O)O)[C@@H](O)[C@@H](O)C3O)ccc12
InChIInChI=1S/C18H19NO10/c1-19-11(20)4-7-5-12(21)28-10-6-8(2-3-9(7)10)27-18-15(24)13(22)14(23)16(29-18)17(25)26/h2-3,5-6,13-16,18,22-24H,4H2,1H3,(H,19,20)(H,25,26)/t13-,14+,15?,16?,18?/m1/s1
InChIKeyDNFLPKRUSXKZOJ-ZXKLECAISA-N
MW409.35 g/mol
LogP-1.65
Rot. Bonds5

About (3S,4R)-3,4,5-trihydroxy-6-[4-[2-(methylamino)-2-oxoethyl]-2-oxochromen-7-yl]oxyoxane-2-carboxylic acid

(3S,4R)-3,4,5-trihydroxy-6-[4-[2-(methylamino)-2-oxoethyl]-2-oxochromen-7-yl]oxyoxane-2-carboxylic acid (PubChem CID 118026675) has the molecular formula C18H19NO10 and a molecular weight of 409.35 g/mol. Its IUPAC name is (3S,4R)-3,4,5-trihydroxy-6-[4-[2-(methylamino)-2-oxoethyl]-2-oxochromen-7-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3,4,5-trihydroxy-6-[4-[2-(methylamino)-2-oxoethyl]-2-oxochromen-7-yl]oxyoxane-2-carboxylic acid
PubChem CID118026675
Molecular FormulaC18H19NO10
Molecular Weight409.35 g/mol
Exact Mass409.10
IUPAC Name(3S,4R)-3,4,5-trihydroxy-6-[4-[2-(methylamino)-2-oxoethyl]-2-oxochromen-7-yl]oxyoxane-2-carboxylic acid
SMILESCNC(=O)Cc1cc(=O)oc2cc(OC3OC(C(=O)O)[C@@H](O)[C@@H](O)C3O)ccc12
InChIInChI=1S/C18H19NO10/c1-19-11(20)4-7-5-12(21)28-10-6-8(2-3-9(7)10)27-18-15(24)13(22)14(23)16(29-18)17(25)26/h2-3,5-6,13-16,18,22-24H,4H2,1H3,(H,19,20)(H,25,26)/t13-,14+,15?,16?,18?/m1/s1
InChIKeyDNFLPKRUSXKZOJ-ZXKLECAISA-N
XLogP-1.65
TPSA175.76 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 5-1.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

CID 131873728
CID 131873728
2-[2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-yl]acetohydrazide
CID 102401432
methyl 6-[4-[2-[4-(ethoxycarbonylamino)butylamino]-2-oxoethyl]-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 90334327
4-propyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 163078080
(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 162966763
3,4,5-trihydroxy-6-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxane-2-carboxylate
CID 171320654
(2S,3S,4S,5R,6R)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162791546
methyl (2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate
CID 162806578
(2S,3S,4S,5R)-6-[2-(3,4-dimethoxyphenyl)-3-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 154699969
(3R,6S)-3,4,5-trihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carbaldehyde
CID 169435000
(2S,3S,4S,5R)-6-[4-[7-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-oxochromen-3-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91574164
6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 131831705

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3,4,5-trihydroxy-6-[4-[2-(methylamino)-2-oxoethyl]-2-oxochromen-7-yl]oxyoxane-2-carboxylic acid?
The IUPAC name of (3S,4R)-3,4,5-trihydroxy-6-[4-[2-(methylamino)-2-oxoethyl]-2-oxochromen-7-yl]oxyoxane-2-carboxylic acid (CID 118026675) is (3S,4R)-3,4,5-trihydroxy-6-[4-[2-(methylamino)-2-oxoethyl]-2-oxochromen-7-yl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for (3S,4R)-3,4,5-trihydroxy-6-[4-[2-(methylamino)-2-oxoethyl]-2-oxochromen-7-yl]oxyoxane-2-carboxylic acid?
The canonical SMILES for (3S,4R)-3,4,5-trihydroxy-6-[4-[2-(methylamino)-2-oxoethyl]-2-oxochromen-7-yl]oxyoxane-2-carboxylic acid is CNC(=O)Cc1cc(=O)oc2cc(OC3OC(C(=O)O)[C@@H](O)[C@@H](O)C3O)ccc12.
What is the InChIKey of (3S,4R)-3,4,5-trihydroxy-6-[4-[2-(methylamino)-2-oxoethyl]-2-oxochromen-7-yl]oxyoxane-2-carboxylic acid?
The InChIKey is DNFLPKRUSXKZOJ-ZXKLECAISA-N. The full InChI is InChI=1S/C18H19NO10/c1-19-11(20)4-7-5-12(21)28-10-6-8(2-3-9(7)10)27-18-15(24)13(22)14(23)16(29-18)17(25)26/h2-3,5-6,13-16,18,22-24H,4H2,1H3,(H,19,20)(H,25,26)/t13-,14+,15?,16?,18?/m1/s1.
What are the key properties of (3S,4R)-3,4,5-trihydroxy-6-[4-[2-(methylamino)-2-oxoethyl]-2-oxochromen-7-yl]oxyoxane-2-carboxylic acid?
(3S,4R)-3,4,5-trihydroxy-6-[4-[2-(methylamino)-2-oxoethyl]-2-oxochromen-7-yl]oxyoxane-2-carboxylic acid has a molecular weight of 409.35 g/mol, XLogP of -1.65, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3,4,5-trihydroxy-6-[4-[2-(methylamino)-2-oxoethyl]-2-oxochromen-7-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 118026675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).