3,4,5-trihydroxy-6-[4-[4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]oxane-2-carboxylic acid

C26H34O10 — CID 123880444

IUPAC3,4,5-trihydroxy-6-[4-[4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]oxane-2-carboxylic acid
SMILESCOc1cc(CC(C)C(C)Cc2ccc(OC3OC(C(=O)O)C(O)C(O)C3O)c(OC)c2)ccc1O
InChIInChI=1S/C26H34O10/c1-13(9-15-5-7-17(27)19(11-15)33-3)14(2)10-16-6-8-18(20(12-16)34-4)35-26-23(30)21(28)22(29)24(36-26)25(31)32/h5-8,11-14,21-24,26-30H,9-10H2,1-4H3,(H,31,32)
InChIKeySEPBTYKXZTWFJL-UHFFFAOYSA-N
MW506.55 g/mol
LogP1.74
Rot. Bonds10

About 3,4,5-trihydroxy-6-[4-[4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]oxane-2-carboxylic acid

3,4,5-trihydroxy-6-[4-[4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]oxane-2-carboxylic acid (PubChem CID 123880444) has the molecular formula C26H34O10 and a molecular weight of 506.55 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[4-[4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-[4-[4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]oxane-2-carboxylic acid
PubChem CID123880444
Molecular FormulaC26H34O10
Molecular Weight506.55 g/mol
Exact Mass506.22
IUPAC Name3,4,5-trihydroxy-6-[4-[4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]oxane-2-carboxylic acid
SMILESCOc1cc(CC(C)C(C)Cc2ccc(OC3OC(C(=O)O)C(O)C(O)C3O)c(OC)c2)ccc1O
InChIInChI=1S/C26H34O10/c1-13(9-15-5-7-17(27)19(11-15)33-3)14(2)10-16-6-8-18(20(12-16)34-4)35-26-23(30)21(28)22(29)24(36-26)25(31)32/h5-8,11-14,21-24,26-30H,9-10H2,1-4H3,(H,31,32)
InChIKeySEPBTYKXZTWFJL-UHFFFAOYSA-N
XLogP1.74
TPSA155.14 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 51.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

(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,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-[4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid
CID 78318192
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-[(2S,3R)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid
CID 90381475
(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
(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
(2S,3S,4S,5R,6S)-6-[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 90381463
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-[(2S,3R)-4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid
CID 78318363
(2S,3S,4S,5R,6S)-6-[4-[4-[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 90381673
(2R,3R,4R,5S,6R)-6-[5-[(2S,3R)-4-(3-ethyl-4-hydroxyphenyl)-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 78318365
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-[(2R,3S)-4-(4-hydroxy-3-sulfooxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid
CID 78319040
(2S,3S,4S,5R,6S)-6-[5-[(2S,3R)-4-[4-[(1R,2R,3S,4R,5S)-5-carboxy-2,3,4-trihydroxycyclohexyl]oxy-3-hydroxyphenyl]-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 90381666
6-[5-[4-[3-[1-(1-carboxy-2,3,4-trihydroxybutoxy)ethoxy]-4-methoxyphenyl]-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 123694231

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[4-[4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]oxane-2-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-6-[4-[4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]oxane-2-carboxylic acid (CID 123880444) is 3,4,5-trihydroxy-6-[4-[4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]oxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-6-[4-[4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]oxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-6-[4-[4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]oxane-2-carboxylic acid is COc1cc(CC(C)C(C)Cc2ccc(OC3OC(C(=O)O)C(O)C(O)C3O)c(OC)c2)ccc1O.
What is the InChIKey of 3,4,5-trihydroxy-6-[4-[4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]oxane-2-carboxylic acid?
The InChIKey is SEPBTYKXZTWFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O10/c1-13(9-15-5-7-17(27)19(11-15)33-3)14(2)10-16-6-8-18(20(12-16)34-4)35-26-23(30)21(28)22(29)24(36-26)25(31)32/h5-8,11-14,21-24,26-30H,9-10H2,1-4H3,(H,31,32).
What are the key properties of 3,4,5-trihydroxy-6-[4-[4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]oxane-2-carboxylic acid?
3,4,5-trihydroxy-6-[4-[4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]oxane-2-carboxylic acid has a molecular weight of 506.55 g/mol, XLogP of 1.74, 10 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-[4-[4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 123880444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).