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

C16H16O10 — CID 163199437

IUPAC(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid
SMILESCOc1cc2ccc(=O)oc2cc1OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H16O10/c1-23-8-4-6-2-3-10(17)24-7(6)5-9(8)25-16-13(20)11(18)12(19)14(26-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16?/m0/s1
InChIKeyUTTLUAQBFYOVMO-AKFOCJAPSA-N
MW368.29 g/mol
LogP-0.93
Rot. Bonds4

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

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid (PubChem CID 163199437) has the molecular formula C16H16O10 and a molecular weight of 368.29 g/mol. Its IUPAC name is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid
PubChem CID163199437
Molecular FormulaC16H16O10
Molecular Weight368.29 g/mol
Exact Mass368.07
IUPAC Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid
SMILESCOc1cc2ccc(=O)oc2cc1OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H16O10/c1-23-8-4-6-2-3-10(17)24-7(6)5-9(8)25-16-13(20)11(18)12(19)14(26-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16?/m0/s1
InChIKeyUTTLUAQBFYOVMO-AKFOCJAPSA-N
XLogP-0.93
TPSA155.89 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 5-0.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 162876702
3,4,5-trihydroxy-6-(8-hydroxy-6-methoxy-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid
CID 163077718
6-methoxy-7-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one
CID 163030987
6-methoxy-7-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one
CID 163030985
6,7-dimethoxychromen-2-one
CID 159563577
methyl (2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate
CID 162806578
(3S,4S,6S)-6-[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162806029
7-hydroxy-6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 7064536
[3,4,5-trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl 3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 73307032
sodium (3S,6R)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate
CID 126968713
bis(7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one);trihydrate
CID 131675424
7-hydroxy-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one;hydrate
CID 24747692

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid (CID 163199437) is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid is COc1cc2ccc(=O)oc2cc1OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid?
The InChIKey is UTTLUAQBFYOVMO-AKFOCJAPSA-N. The full InChI is InChI=1S/C16H16O10/c1-23-8-4-6-2-3-10(17)24-7(6)5-9(8)25-16-13(20)11(18)12(19)14(26-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid?
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid has a molecular weight of 368.29 g/mol, XLogP of -0.93, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid is sourced from PubChem (CID 163199437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).