(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

C30H38O16 — CID 90381463

IUPAC(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
SMILESCC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C30H38O16/c1-11(7-13-3-5-15(31)16(32)9-13)12(2)8-14-4-6-17(43-29-23(37)19(33)21(35)25(45-29)27(39)40)18(10-14)44-30-24(38)20(34)22(36)26(46-30)28(41)42/h3-6,9-12,19-26,29-38H,7-8H2,1-2H3,(H,39,40)(H,41,42)/t11?,12?,19-,20-,21-,22-,23+,24+,25-,26-,29+,30+/m0/s1
InChIKeyYRAMFAAKYAQZSS-GAEQUMGBSA-N
MW654.62 g/mol
LogP-1.30
Rot. Bonds11

About (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

(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 (PubChem CID 90381463) has the molecular formula C30H38O16 and a molecular weight of 654.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90381463
Molecular FormulaC30H38O16
Molecular Weight654.62 g/mol
Exact Mass654.22
IUPAC Name(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
SMILESCC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C30H38O16/c1-11(7-13-3-5-15(31)16(32)9-13)12(2)8-14-4-6-17(43-29-23(37)19(33)21(35)25(45-29)27(39)40)18(10-14)44-30-24(38)20(34)22(36)26(46-30)28(41)42/h3-6,9-12,19-26,29-38H,7-8H2,1-2H3,(H,39,40)(H,41,42)/t11?,12?,19-,20-,21-,22-,23+,24+,25-,26-,29+,30+/m0/s1
InChIKeyYRAMFAAKYAQZSS-GAEQUMGBSA-N
XLogP-1.30
TPSA273.36 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500654.62
LogP ≤ 5-1.30
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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)-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)-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)-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)-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
(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
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-[4-(3-hydroxy-4-sulfooxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid
CID 78318982

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1.
What is the InChIKey of (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?
The InChIKey is YRAMFAAKYAQZSS-GAEQUMGBSA-N. The full InChI is InChI=1S/C30H38O16/c1-11(7-13-3-5-15(31)16(32)9-13)12(2)8-14-4-6-17(43-29-23(37)19(33)21(35)25(45-29)27(39)40)18(10-14)44-30-24(38)20(34)22(36)26(46-30)28(41)42/h3-6,9-12,19-26,29-38H,7-8H2,1-2H3,(H,39,40)(H,41,42)/t11?,12?,19-,20-,21-,22-,23+,24+,25-,26-,29+,30+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 654.62 g/mol, XLogP of -1.30, 11 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90381463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).