(2S,3S,5R,6S)-3,5-dihydroxy-6-[2-hydroxy-4-[4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid

C25H32O9 — CID 144692796

IUPAC(2S,3S,5R,6S)-3,5-dihydroxy-6-[2-hydroxy-4-[4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid
SMILESCOc1ccc(CC(C)C(C)Cc2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)C[C@H]3O)c(O)c2)cc1O
InChIInChI=1S/C25H32O9/c1-13(8-15-4-6-21(32-3)17(26)10-15)14(2)9-16-5-7-22(18(27)11-16)33-25-20(29)12-19(28)23(34-25)24(30)31/h4-7,10-11,13-14,19-20,23,25-29H,8-9,12H2,1-3H3,(H,30,31)/t13?,14?,19-,20+,23-,25+/m0/s1
InChIKeyWOEJIRWBSKFRMN-POHLVRPDSA-N
MW476.52 g/mol
LogP2.46
Rot. Bonds9

About (2S,3S,5R,6S)-3,5-dihydroxy-6-[2-hydroxy-4-[4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid

(2S,3S,5R,6S)-3,5-dihydroxy-6-[2-hydroxy-4-[4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid (PubChem CID 144692796) has the molecular formula C25H32O9 and a molecular weight of 476.52 g/mol. Its IUPAC name is (2S,3S,5R,6S)-3,5-dihydroxy-6-[2-hydroxy-4-[4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,5R,6S)-3,5-dihydroxy-6-[2-hydroxy-4-[4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid
PubChem CID144692796
Molecular FormulaC25H32O9
Molecular Weight476.52 g/mol
Exact Mass476.20
IUPAC Name(2S,3S,5R,6S)-3,5-dihydroxy-6-[2-hydroxy-4-[4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid
SMILESCOc1ccc(CC(C)C(C)Cc2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)C[C@H]3O)c(O)c2)cc1O
InChIInChI=1S/C25H32O9/c1-13(8-15-4-6-21(32-3)17(26)10-15)14(2)9-16-5-7-22(18(27)11-16)33-25-20(29)12-19(28)23(34-25)24(30)31/h4-7,10-11,13-14,19-20,23,25-29H,8-9,12H2,1-3H3,(H,30,31)/t13?,14?,19-,20+,23-,25+/m0/s1
InChIKeyWOEJIRWBSKFRMN-POHLVRPDSA-N
XLogP2.46
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 52.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

(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-[(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)-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-[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)-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
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-[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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R,6S)-3,5-dihydroxy-6-[2-hydroxy-4-[4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,5R,6S)-3,5-dihydroxy-6-[2-hydroxy-4-[4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid (CID 144692796) is (2S,3S,5R,6S)-3,5-dihydroxy-6-[2-hydroxy-4-[4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,5R,6S)-3,5-dihydroxy-6-[2-hydroxy-4-[4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,5R,6S)-3,5-dihydroxy-6-[2-hydroxy-4-[4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid is COc1ccc(CC(C)C(C)Cc2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)C[C@H]3O)c(O)c2)cc1O.
What is the InChIKey of (2S,3S,5R,6S)-3,5-dihydroxy-6-[2-hydroxy-4-[4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid?
The InChIKey is WOEJIRWBSKFRMN-POHLVRPDSA-N. The full InChI is InChI=1S/C25H32O9/c1-13(8-15-4-6-21(32-3)17(26)10-15)14(2)9-16-5-7-22(18(27)11-16)33-25-20(29)12-19(28)23(34-25)24(30)31/h4-7,10-11,13-14,19-20,23,25-29H,8-9,12H2,1-3H3,(H,30,31)/t13?,14?,19-,20+,23-,25+/m0/s1.
What are the key properties of (2S,3S,5R,6S)-3,5-dihydroxy-6-[2-hydroxy-4-[4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid?
(2S,3S,5R,6S)-3,5-dihydroxy-6-[2-hydroxy-4-[4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid has a molecular weight of 476.52 g/mol, XLogP of 2.46, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R,6S)-3,5-dihydroxy-6-[2-hydroxy-4-[4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 144692796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).