3,4,5-trihydroxy-6-(8-hydroxy-6-methoxy-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid

C16H16O11 — CID 163077718

IUPAC3,4,5-trihydroxy-6-(8-hydroxy-6-methoxy-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid
SMILESCOc1cc2ccc(=O)oc2c(O)c1OC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C16H16O11/c1-24-6-4-5-2-3-7(17)25-12(5)11(21)13(6)26-16-10(20)8(18)9(19)14(27-16)15(22)23/h2-4,8-10,14,16,18-21H,1H3,(H,22,23)
InChIKeyZHKAJLJMDJPZQR-UHFFFAOYSA-N
MW384.29 g/mol
LogP-1.22
Rot. Bonds4

About 3,4,5-trihydroxy-6-(8-hydroxy-6-methoxy-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid

3,4,5-trihydroxy-6-(8-hydroxy-6-methoxy-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid (PubChem CID 163077718) has the molecular formula C16H16O11 and a molecular weight of 384.29 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-(8-hydroxy-6-methoxy-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-(8-hydroxy-6-methoxy-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid
PubChem CID163077718
Molecular FormulaC16H16O11
Molecular Weight384.29 g/mol
Exact Mass384.07
IUPAC Name3,4,5-trihydroxy-6-(8-hydroxy-6-methoxy-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid
SMILESCOc1cc2ccc(=O)oc2c(O)c1OC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C16H16O11/c1-24-6-4-5-2-3-7(17)25-12(5)11(21)13(6)26-16-10(20)8(18)9(19)14(27-16)15(22)23/h2-4,8-10,14,16,18-21H,1H3,(H,22,23)
InChIKeyZHKAJLJMDJPZQR-UHFFFAOYSA-N
XLogP-1.22
TPSA176.12 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.29
LogP ≤ 5-1.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid
CID 163199437
7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-6-methoxychromen-2-one
CID 162999203
7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-6-methoxychromen-2-one
CID 162999204
6,8-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 5318566
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]oxane-2-carboxylic acid
CID 46848776
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-2-(5-hydroxy-7,8-dimethoxy-4-oxochromen-2-yl)phenoxy]oxane-2-carboxylic acid
CID 14825643
(2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 5491630
6-(7,8-dimethoxy-2-oxo-4-phenylchromen-6-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 171115190
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-hydroxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxyoxane-2-carboxylic acid
CID 154699789
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-[(2S,3R)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid
CID 90381478
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(5-methoxy-4-oxo-2-phenylchromen-3-yl)oxyoxane-2-carboxylic acid
CID 154700000
(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(5-hydroxy-8-methoxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid
CID 171395717

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-(8-hydroxy-6-methoxy-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-6-(8-hydroxy-6-methoxy-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid (CID 163077718) is 3,4,5-trihydroxy-6-(8-hydroxy-6-methoxy-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-6-(8-hydroxy-6-methoxy-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-6-(8-hydroxy-6-methoxy-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid is COc1cc2ccc(=O)oc2c(O)c1OC1OC(C(=O)O)C(O)C(O)C1O.
What is the InChIKey of 3,4,5-trihydroxy-6-(8-hydroxy-6-methoxy-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid?
The InChIKey is ZHKAJLJMDJPZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O11/c1-24-6-4-5-2-3-7(17)25-12(5)11(21)13(6)26-16-10(20)8(18)9(19)14(27-16)15(22)23/h2-4,8-10,14,16,18-21H,1H3,(H,22,23).
What are the key properties of 3,4,5-trihydroxy-6-(8-hydroxy-6-methoxy-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid?
3,4,5-trihydroxy-6-(8-hydroxy-6-methoxy-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid has a molecular weight of 384.29 g/mol, XLogP of -1.22, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-(8-hydroxy-6-methoxy-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid is sourced from PubChem (CID 163077718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).