[(2R,3S,4R,5R,6R)-6-[[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate

C22H32O14 — CID 10369399

IUPAC[(2R,3S,4R,5R,6R)-6-[[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)OC[C@H]2O[C@H](COC[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O
InChIInChI=1S/C22H32O14/c1-32-12-4-10(2-3-11(12)25)21(31)34-7-15-17(27)19(29)16(26)14(35-15)6-33-9-22(8-24)20(30)18(28)13(5-23)36-22/h2-4,13-20,23-30H,5-9H2,1H3/t13-,14-,15-,16+,17-,18-,19-,20+,22+/m1/s1
InChIKeyZWWJYCOYFUCMBZ-MRAVEKNJSA-N
MW520.48 g/mol
LogP-3.73
Rot. Bonds10

About [(2R,3S,4R,5R,6R)-6-[[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate

[(2R,3S,4R,5R,6R)-6-[[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate (PubChem CID 10369399) has the molecular formula C22H32O14 and a molecular weight of 520.48 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-6-[[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-6-[[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
PubChem CID10369399
Molecular FormulaC22H32O14
Molecular Weight520.48 g/mol
Exact Mass520.18
IUPAC Name[(2R,3S,4R,5R,6R)-6-[[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)OC[C@H]2O[C@H](COC[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O
InChIInChI=1S/C22H32O14/c1-32-12-4-10(2-3-11(12)25)21(31)34-7-15-17(27)19(29)16(26)14(35-15)6-33-9-22(8-24)20(30)18(28)13(5-23)36-22/h2-4,13-20,23-30H,5-9H2,1H3/t13-,14-,15-,16+,17-,18-,19-,20+,22+/m1/s1
InChIKeyZWWJYCOYFUCMBZ-MRAVEKNJSA-N
XLogP-3.73
TPSA225.06 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500520.48
LogP ≤ 5-3.73
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze [(2R,3S,4R,5R,6R)-6-[[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate with MolForge

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Related Compounds

(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 4-hydroxy-3-methoxybenzoate
CID 14483897
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-3-methoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
CID 71496293
(4-hydroxy-3-methoxyphenyl)-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methanone
CID 169080811
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[(2R,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
CID 163079231
[(2R,3S,4S,5R,6S)-6-[4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
CID 78319676
(2S,4S,5R)-2-[[(3R,4S,6S)-6-[[(2S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59782475
[3,4,5-trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl 3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 73307032
[(2R,4R,5S)-2-[[(2S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 70862749
(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 3,4-dihydroxybenzoate
CID 74323795
[(1R,2R,4R,5S,6R,10S)-5-hydroxy-10-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 4-hydroxy-3-methoxybenzoate
CID 124934943
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 10009064
3-(4-hydroxy-3-methoxybenzoyl)oxypropyl 4-hydroxy-3-methoxybenzoate
CID 45376005

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-6-[[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate?
The IUPAC name of [(2R,3S,4R,5R,6R)-6-[[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate (CID 10369399) is [(2R,3S,4R,5R,6R)-6-[[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-6-[[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-6-[[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate is COc1cc(C(=O)OC[C@H]2O[C@H](COC[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O.
What is the InChIKey of [(2R,3S,4R,5R,6R)-6-[[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate?
The InChIKey is ZWWJYCOYFUCMBZ-MRAVEKNJSA-N. The full InChI is InChI=1S/C22H32O14/c1-32-12-4-10(2-3-11(12)25)21(31)34-7-15-17(27)19(29)16(26)14(35-15)6-33-9-22(8-24)20(30)18(28)13(5-23)36-22/h2-4,13-20,23-30H,5-9H2,1H3/t13-,14-,15-,16+,17-,18-,19-,20+,22+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-6-[[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate?
[(2R,3S,4R,5R,6R)-6-[[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate has a molecular weight of 520.48 g/mol, XLogP of -3.73, 10 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-6-[[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 10369399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).