(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 4-[2-(3,4-dihydroxyphenyl)ethenyl]benzoate;hydrobromide

C21H23BrO9 — CID 68978666

IUPAC(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 4-[2-(3,4-dihydroxyphenyl)ethenyl]benzoate;hydrobromide
SMILESBr.O=C(OCC1OC(O)C(O)C(O)C1O)c1ccc(C=Cc2ccc(O)c(O)c2)cc1
InChIInChI=1S/C21H22O9.BrH/c22-14-8-5-12(9-15(14)23)2-1-11-3-6-13(7-4-11)20(27)29-10-16-17(24)18(25)19(26)21(28)30-16;/h1-9,16-19,21-26,28H,10H2;1H
InChIKeyJFFDFCLVPRNLFO-UHFFFAOYSA-N
MW499.31 g/mol
LogP0.80
Rot. Bonds5

About (3,4,5,6-tetrahydroxyoxan-2-yl)methyl 4-[2-(3,4-dihydroxyphenyl)ethenyl]benzoate;hydrobromide

(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 4-[2-(3,4-dihydroxyphenyl)ethenyl]benzoate;hydrobromide (PubChem CID 68978666) has the molecular formula C21H23BrO9 and a molecular weight of 499.31 g/mol. Its IUPAC name is (3,4,5,6-tetrahydroxyoxan-2-yl)methyl 4-[2-(3,4-dihydroxyphenyl)ethenyl]benzoate;hydrobromide.

Molecular Properties

Compound Name(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 4-[2-(3,4-dihydroxyphenyl)ethenyl]benzoate;hydrobromide
PubChem CID68978666
Molecular FormulaC21H23BrO9
Molecular Weight499.31 g/mol
Exact Mass498.05
IUPAC Name(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 4-[2-(3,4-dihydroxyphenyl)ethenyl]benzoate;hydrobromide
SMILESBr.O=C(OCC1OC(O)C(O)C(O)C1O)c1ccc(C=Cc2ccc(O)c(O)c2)cc1
InChIInChI=1S/C21H22O9.BrH/c22-14-8-5-12(9-15(14)23)2-1-11-3-6-13(7-4-11)20(27)29-10-16-17(24)18(25)19(26)21(28)30-16;/h1-9,16-19,21-26,28H,10H2;1H
InChIKeyJFFDFCLVPRNLFO-UHFFFAOYSA-N
XLogP0.80
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.31
LogP ≤ 50.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 3,4-dihydroxybenzoate
CID 74323795
[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-hydroxybenzoate
CID 171123599
(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 4-hydroxy-3-methoxybenzoate
CID 14483897
[(2S,3S,4S,5R,6S)-6-(3,4-dihydroxybenzoyl)oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dihydroxybenzoate
CID 163060075
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl 4-hydroxybenzoate
CID 163185179
[(2R,3S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-phenoxybenzoate
CID 163900364
[(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 171122915
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-hydroxybenzoate
CID 11055674
[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)propanoate
CID 102340681
[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-ethyl-3-methylbenzoate
CID 130399974
[6-(3,4-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
CID 73104452
4-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxybenzoic acid
CID 11005311

Frequently Asked Questions

What is the IUPAC name of (3,4,5,6-tetrahydroxyoxan-2-yl)methyl 4-[2-(3,4-dihydroxyphenyl)ethenyl]benzoate;hydrobromide?
The IUPAC name of (3,4,5,6-tetrahydroxyoxan-2-yl)methyl 4-[2-(3,4-dihydroxyphenyl)ethenyl]benzoate;hydrobromide (CID 68978666) is (3,4,5,6-tetrahydroxyoxan-2-yl)methyl 4-[2-(3,4-dihydroxyphenyl)ethenyl]benzoate;hydrobromide.
What is the SMILES notation for (3,4,5,6-tetrahydroxyoxan-2-yl)methyl 4-[2-(3,4-dihydroxyphenyl)ethenyl]benzoate;hydrobromide?
The canonical SMILES for (3,4,5,6-tetrahydroxyoxan-2-yl)methyl 4-[2-(3,4-dihydroxyphenyl)ethenyl]benzoate;hydrobromide is Br.O=C(OCC1OC(O)C(O)C(O)C1O)c1ccc(C=Cc2ccc(O)c(O)c2)cc1.
What is the InChIKey of (3,4,5,6-tetrahydroxyoxan-2-yl)methyl 4-[2-(3,4-dihydroxyphenyl)ethenyl]benzoate;hydrobromide?
The InChIKey is JFFDFCLVPRNLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O9.BrH/c22-14-8-5-12(9-15(14)23)2-1-11-3-6-13(7-4-11)20(27)29-10-16-17(24)18(25)19(26)21(28)30-16;/h1-9,16-19,21-26,28H,10H2;1H.
What are the key properties of (3,4,5,6-tetrahydroxyoxan-2-yl)methyl 4-[2-(3,4-dihydroxyphenyl)ethenyl]benzoate;hydrobromide?
(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 4-[2-(3,4-dihydroxyphenyl)ethenyl]benzoate;hydrobromide has a molecular weight of 499.31 g/mol, XLogP of 0.80, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5,6-tetrahydroxyoxan-2-yl)methyl 4-[2-(3,4-dihydroxyphenyl)ethenyl]benzoate;hydrobromide is sourced from PubChem (CID 68978666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).