[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,4-dihydroxy-6-methylbenzoate

C20H28O14 — CID 127041073

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,4-dihydroxy-6-methylbenzoate
SMILESCc1cc(O)cc(O)c1C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H28O14/c1-6-2-7(22)3-8(23)11(6)18(30)31-5-10-13(25)15(27)17(29)20(33-10)34-19-16(28)14(26)12(24)9(4-21)32-19/h2-3,9-10,12-17,19-29H,4-5H2,1H3/t9-,10-,12-,13-,14+,15+,16-,17-,19-,20-/m1/s1
InChIKeyTUXHTXWEIZZCRG-BJPVYMHTSA-N
MW492.43 g/mol
LogP-3.81
Rot. Bonds6

About [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,4-dihydroxy-6-methylbenzoate

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,4-dihydroxy-6-methylbenzoate (PubChem CID 127041073) has the molecular formula C20H28O14 and a molecular weight of 492.43 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,4-dihydroxy-6-methylbenzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,4-dihydroxy-6-methylbenzoate
PubChem CID127041073
Molecular FormulaC20H28O14
Molecular Weight492.43 g/mol
Exact Mass492.15
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,4-dihydroxy-6-methylbenzoate
SMILESCc1cc(O)cc(O)c1C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H28O14/c1-6-2-7(22)3-8(23)11(6)18(30)31-5-10-13(25)15(27)17(29)20(33-10)34-19-16(28)14(26)12(24)9(4-21)32-19/h2-3,9-10,12-17,19-29H,4-5H2,1H3/t9-,10-,12-,13-,14+,15+,16-,17-,19-,20-/m1/s1
InChIKeyTUXHTXWEIZZCRG-BJPVYMHTSA-N
XLogP-3.81
TPSA236.06 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500492.43
LogP ≤ 5-3.81
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Analyze [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,4-dihydroxy-6-methylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

[6-[6-[(2,4-dihydroxy-6-methylbenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,4-dihydroxy-6-methylbenzoate
CID 56663793
2-hydroxy-6-methyl-4-[(4S)-3,4,5-trihydroxy-6-[[(4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoic acid
CID 135023250
1-[2,4-dihydroxy-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 124869947
[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 121422592
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(2-methylbenzoyl)oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 2-methylbenzoate
CID 53319656
[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate
CID 160564439
5,7-dihydroxy-3-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 102076167
1-[2,4-dihydroxy-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methylbutan-1-one
CID 11417410
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(2,6-dichlorobenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,6-dichlorobenzoate
CID 72696437
(2S,4R,5R)-2-[(2S,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118428901
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 51579139
(2R,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70386984

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,4-dihydroxy-6-methylbenzoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,4-dihydroxy-6-methylbenzoate (CID 127041073) is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,4-dihydroxy-6-methylbenzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,4-dihydroxy-6-methylbenzoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,4-dihydroxy-6-methylbenzoate is Cc1cc(O)cc(O)c1C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,4-dihydroxy-6-methylbenzoate?
The InChIKey is TUXHTXWEIZZCRG-BJPVYMHTSA-N. The full InChI is InChI=1S/C20H28O14/c1-6-2-7(22)3-8(23)11(6)18(30)31-5-10-13(25)15(27)17(29)20(33-10)34-19-16(28)14(26)12(24)9(4-21)32-19/h2-3,9-10,12-17,19-29H,4-5H2,1H3/t9-,10-,12-,13-,14+,15+,16-,17-,19-,20-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,4-dihydroxy-6-methylbenzoate?
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,4-dihydroxy-6-methylbenzoate has a molecular weight of 492.43 g/mol, XLogP of -3.81, 6 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,4-dihydroxy-6-methylbenzoate is sourced from PubChem (CID 127041073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).