3,4,5-trihydroxy-6-[5-hydroxy-2-methoxy-4-[(E)-3-oxobut-1-enyl]phenoxy]oxane-2-carboxylic acid

C17H20O10 — CID 131839192

IUPAC3,4,5-trihydroxy-6-[5-hydroxy-2-methoxy-4-[(E)-3-oxobut-1-enyl]phenoxy]oxane-2-carboxylic acid
SMILESCOc1cc(/C=C/C(C)=O)c(O)cc1OC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C17H20O10/c1-7(18)3-4-8-5-10(25-2)11(6-9(8)19)26-17-14(22)12(20)13(21)15(27-17)16(23)24/h3-6,12-15,17,19-22H,1-2H3,(H,23,24)/b4-3+
InChIKeyHXSYGAKMOZDSKG-ONEGZZNKSA-N
MW384.34 g/mol
LogP-0.73
Rot. Bonds6

About 3,4,5-trihydroxy-6-[5-hydroxy-2-methoxy-4-[(E)-3-oxobut-1-enyl]phenoxy]oxane-2-carboxylic acid

3,4,5-trihydroxy-6-[5-hydroxy-2-methoxy-4-[(E)-3-oxobut-1-enyl]phenoxy]oxane-2-carboxylic acid (PubChem CID 131839192) has the molecular formula C17H20O10 and a molecular weight of 384.34 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[5-hydroxy-2-methoxy-4-[(E)-3-oxobut-1-enyl]phenoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-[5-hydroxy-2-methoxy-4-[(E)-3-oxobut-1-enyl]phenoxy]oxane-2-carboxylic acid
PubChem CID131839192
Molecular FormulaC17H20O10
Molecular Weight384.34 g/mol
Exact Mass384.11
IUPAC Name3,4,5-trihydroxy-6-[5-hydroxy-2-methoxy-4-[(E)-3-oxobut-1-enyl]phenoxy]oxane-2-carboxylic acid
SMILESCOc1cc(/C=C/C(C)=O)c(O)cc1OC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C17H20O10/c1-7(18)3-4-8-5-10(25-2)11(6-9(8)19)26-17-14(22)12(20)13(21)15(27-17)16(23)24/h3-6,12-15,17,19-22H,1-2H3,(H,23,24)/b4-3+
InChIKeyHXSYGAKMOZDSKG-ONEGZZNKSA-N
XLogP-0.73
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 5-0.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3,4,5-trihydroxy-6-[5-hydroxy-2-methoxy-4-[(E)-3-oxobut-1-enyl]phenoxy]oxane-2-carboxylic acid with MolForge

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Related Compounds

(3S,4S,6S)-6-[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162806029
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]oxane-2-carboxylic acid
CID 102354834
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]oxane-2-carboxylic acid
CID 102354837
(3S,4S,6S)-6-[5-[(E)-2-carboxyethenyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162913181
(3S,6S)-6-[4-[(E)-2-carboxyethenyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 131700414
3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]oxane-2-carboxylic acid
CID 162801268
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid
CID 163199437
(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
(E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 102032942
(2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-4-[4-[(2R,3S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 78318554
3,4,5-trihydroxy-6-[4-[4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]oxane-2-carboxylic acid
CID 123880444
(2S,3S,4S,5R,6S)-6-[4-[4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 90381460

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[5-hydroxy-2-methoxy-4-[(E)-3-oxobut-1-enyl]phenoxy]oxane-2-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-6-[5-hydroxy-2-methoxy-4-[(E)-3-oxobut-1-enyl]phenoxy]oxane-2-carboxylic acid (CID 131839192) is 3,4,5-trihydroxy-6-[5-hydroxy-2-methoxy-4-[(E)-3-oxobut-1-enyl]phenoxy]oxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-6-[5-hydroxy-2-methoxy-4-[(E)-3-oxobut-1-enyl]phenoxy]oxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-6-[5-hydroxy-2-methoxy-4-[(E)-3-oxobut-1-enyl]phenoxy]oxane-2-carboxylic acid is COc1cc(/C=C/C(C)=O)c(O)cc1OC1OC(C(=O)O)C(O)C(O)C1O.
What is the InChIKey of 3,4,5-trihydroxy-6-[5-hydroxy-2-methoxy-4-[(E)-3-oxobut-1-enyl]phenoxy]oxane-2-carboxylic acid?
The InChIKey is HXSYGAKMOZDSKG-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H20O10/c1-7(18)3-4-8-5-10(25-2)11(6-9(8)19)26-17-14(22)12(20)13(21)15(27-17)16(23)24/h3-6,12-15,17,19-22H,1-2H3,(H,23,24)/b4-3+.
What are the key properties of 3,4,5-trihydroxy-6-[5-hydroxy-2-methoxy-4-[(E)-3-oxobut-1-enyl]phenoxy]oxane-2-carboxylic acid?
3,4,5-trihydroxy-6-[5-hydroxy-2-methoxy-4-[(E)-3-oxobut-1-enyl]phenoxy]oxane-2-carboxylic acid has a molecular weight of 384.34 g/mol, XLogP of -0.73, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-[5-hydroxy-2-methoxy-4-[(E)-3-oxobut-1-enyl]phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 131839192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).