(2S,3S,4R,5R)-3-ethyl-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylic acid

C17H18O9 — CID 88510703

IUPAC(2S,3S,4R,5R)-3-ethyl-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylic acid
SMILESCC[C@@]1(O)[C@@H](C(=O)O)OC(Oc2ccc3ccc(=O)oc3c2)[C@H](O)[C@H]1O
InChIInChI=1S/C17H18O9/c1-2-17(23)13(20)12(19)16(26-14(17)15(21)22)24-9-5-3-8-4-6-11(18)25-10(8)7-9/h3-7,12-14,16,19-20,23H,2H2,1H3,(H,21,22)/t12-,13-,14-,16?,17+/m1/s1
InChIKeyUDKZFFGJJKPHGD-VZAXQUMYSA-N
MW366.32 g/mol
LogP-0.16
Rot. Bonds4

About (2S,3S,4R,5R)-3-ethyl-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylic acid

(2S,3S,4R,5R)-3-ethyl-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylic acid (PubChem CID 88510703) has the molecular formula C17H18O9 and a molecular weight of 366.32 g/mol. Its IUPAC name is (2S,3S,4R,5R)-3-ethyl-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R,5R)-3-ethyl-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylic acid
PubChem CID88510703
Molecular FormulaC17H18O9
Molecular Weight366.32 g/mol
Exact Mass366.10
IUPAC Name(2S,3S,4R,5R)-3-ethyl-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylic acid
SMILESCC[C@@]1(O)[C@@H](C(=O)O)OC(Oc2ccc3ccc(=O)oc3c2)[C@H](O)[C@H]1O
InChIInChI=1S/C17H18O9/c1-2-17(23)13(20)12(19)16(26-14(17)15(21)22)24-9-5-3-8-4-6-11(18)25-10(8)7-9/h3-7,12-14,16,19-20,23H,2H2,1H3,(H,21,22)/t12-,13-,14-,16?,17+/m1/s1
InChIKeyUDKZFFGJJKPHGD-VZAXQUMYSA-N
XLogP-0.16
TPSA146.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5R)-3-ethyl-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylic acid with MolForge

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Related Compounds

7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxychromen-2-one
CID 10472287
methyl (2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate
CID 162806578
7-[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxychromen-2-one
CID 154828206
sodium (3S,6R)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate
CID 126968713
7-[(2S,3R,4S,5S,6R)-6-[[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxychromen-2-one
CID 163000882
[(3S,4S,5R)-4-hydroxy-5-methoxy-6,6-dimethyl-2-(2-oxochromen-7-yl)oxyoxan-3-yl] carbamate
CID 88582950
7-(4-methylhexan-3-yloxy)chromen-2-one
CID 71536673
(2-oxochromen-7-yl) butanoate
CID 781717
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid
CID 163199437
7-[2-(4-propoxyphenoxy)ethoxy]chromen-2-one
CID 112775413
7-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]chromen-2-one
CID 87513147
[(1S,2S)-2-acetyloxy-4-(2-oxochromen-7-yl)oxycyclopentyl] acetate
CID 59106375

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-3-ethyl-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4R,5R)-3-ethyl-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylic acid (CID 88510703) is (2S,3S,4R,5R)-3-ethyl-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R,5R)-3-ethyl-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R,5R)-3-ethyl-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylic acid is CC[C@@]1(O)[C@@H](C(=O)O)OC(Oc2ccc3ccc(=O)oc3c2)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-3-ethyl-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylic acid?
The InChIKey is UDKZFFGJJKPHGD-VZAXQUMYSA-N. The full InChI is InChI=1S/C17H18O9/c1-2-17(23)13(20)12(19)16(26-14(17)15(21)22)24-9-5-3-8-4-6-11(18)25-10(8)7-9/h3-7,12-14,16,19-20,23H,2H2,1H3,(H,21,22)/t12-,13-,14-,16?,17+/m1/s1.
What are the key properties of (2S,3S,4R,5R)-3-ethyl-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylic acid?
(2S,3S,4R,5R)-3-ethyl-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylic acid has a molecular weight of 366.32 g/mol, XLogP of -0.16, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-3-ethyl-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylic acid is sourced from PubChem (CID 88510703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).