methyl (2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate

C16H16O9 — CID 162806578

IUPACmethyl (2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@H](Oc2ccc3ccc(=O)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H16O9/c1-22-15(21)14-12(19)11(18)13(20)16(25-14)23-8-4-2-7-3-5-10(17)24-9(7)6-8/h2-6,11-14,16,18-20H,1H3/t11-,12-,13+,14+,16+/m0/s1
InChIKeyNLCKRAQRRCQKMC-ZHMBSYLPSA-N
MW352.30 g/mol
LogP-0.85
Rot. Bonds3

About methyl (2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate

methyl (2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate (PubChem CID 162806578) has the molecular formula C16H16O9 and a molecular weight of 352.30 g/mol. Its IUPAC name is methyl (2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate
PubChem CID162806578
Molecular FormulaC16H16O9
Molecular Weight352.30 g/mol
Exact Mass352.08
IUPAC Namemethyl (2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@H](Oc2ccc3ccc(=O)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H16O9/c1-22-15(21)14-12(19)11(18)13(20)16(25-14)23-8-4-2-7-3-5-10(17)24-9(7)6-8/h2-6,11-14,16,18-20H,1H3/t11-,12-,13+,14+,16+/m0/s1
InChIKeyNLCKRAQRRCQKMC-ZHMBSYLPSA-N
XLogP-0.85
TPSA135.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate with MolForge

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Related Compounds

sodium (3S,6R)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate
CID 126968713
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid
CID 163199437
methyl 6-[4-[2-[4-(ethoxycarbonylamino)butylamino]-2-oxoethyl]-2-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 90334327
methyl 6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 162867095
methyl (3S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate
CID 162343347
7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxychromen-2-one
CID 10472287
(2S,3S,4R,5R)-3-ethyl-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylic acid
CID 88510703
[(3S,4S,5R)-4-hydroxy-5-methoxy-6,6-dimethyl-2-(2-oxochromen-7-yl)oxyoxan-3-yl] carbamate
CID 88582950
(3S,4R)-3,4,5-trihydroxy-6-[4-[2-(methylamino)-2-oxoethyl]-2-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 118026675
methyl 6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 72747690
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
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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate?
The IUPAC name of methyl (2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate (CID 162806578) is methyl (2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate?
The canonical SMILES for methyl (2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate is COC(=O)[C@@H]1O[C@@H](Oc2ccc3ccc(=O)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of methyl (2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate?
The InChIKey is NLCKRAQRRCQKMC-ZHMBSYLPSA-N. The full InChI is InChI=1S/C16H16O9/c1-22-15(21)14-12(19)11(18)13(20)16(25-14)23-8-4-2-7-3-5-10(17)24-9(7)6-8/h2-6,11-14,16,18-20H,1H3/t11-,12-,13+,14+,16+/m0/s1.
What are the key properties of methyl (2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate?
methyl (2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate has a molecular weight of 352.30 g/mol, XLogP of -0.85, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate is sourced from PubChem (CID 162806578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).