(2R,3S,4S,5R,6S)-5-[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4-diol

C25H38O17 — CID 177436585

IUPAC(2R,3S,4S,5R,6S)-5-[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4-diol
SMILESCOc1cc(O[C@@H]2O[C@H](CO[C@@H]3OCC(O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OCC(O)(CO)[C@H]2O)cc(OC)c1OC
InChIInChI=1S/C25H38O17/c1-34-12-4-11(5-13(35-2)17(12)36-3)40-21-18(42-23-20(31)25(33,8-27)10-39-23)16(29)15(28)14(41-21)6-37-22-19(30)24(32,7-26)9-38-22/h4-5,14-16,18-23,26-33H,6-10H2,1-3H3/t14-,15-,16+,18-,19+,20+,21-,22-,23+,24?,25?/m1/s1
InChIKeyBFGOSFCZKZNNQF-LOPSMFTESA-N
MW610.56 g/mol
LogP-4.18
Rot. Bonds12

About (2R,3S,4S,5R,6S)-5-[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4-diol

(2R,3S,4S,5R,6S)-5-[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4-diol (PubChem CID 177436585) has the molecular formula C25H38O17 and a molecular weight of 610.56 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-5-[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-5-[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4-diol
PubChem CID177436585
Molecular FormulaC25H38O17
Molecular Weight610.56 g/mol
Exact Mass610.21
IUPAC Name(2R,3S,4S,5R,6S)-5-[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4-diol
SMILESCOc1cc(O[C@@H]2O[C@H](CO[C@@H]3OCC(O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OCC(O)(CO)[C@H]2O)cc(OC)c1OC
InChIInChI=1S/C25H38O17/c1-34-12-4-11(5-13(35-2)17(12)36-3)40-21-18(42-23-20(31)25(33,8-27)10-39-23)16(29)15(28)14(41-21)6-37-22-19(30)24(32,7-26)9-38-22/h4-5,14-16,18-23,26-33H,6-10H2,1-3H3/t14-,15-,16+,18-,19+,20+,21-,22-,23+,24?,25?/m1/s1
InChIKeyBFGOSFCZKZNNQF-LOPSMFTESA-N
XLogP-4.18
TPSA244.91 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500610.56
LogP ≤ 5-4.18
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Analyze (2R,3S,4S,5R,6S)-5-[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4-diol with MolForge

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Related Compounds

(2R,3S,4R,5R,6S)-2-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(4-hydroxy-3,5-dimethoxyphenoxy)oxane-3,4,5-triol
CID 23304284
1-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxyphenyl]ethanone
CID 46930233
methyl 4-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxybenzoate
CID 163012132
1-[2-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-methoxyphenyl]ethanone
CID 46883331
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methoxyoxane-3,4,5-triol
CID 101252067
(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methoxyoxane-3,4,5-triol
CID 637312
(2R,3S,4S,5R,6S)-6-[4-[(3R,3aS,6S,6aS)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 124506220
(2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4-diol
CID 10668916
2-[4-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-6,7-dimethoxychromen-4-one
CID 102147922
7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-6-methoxychromen-2-one
CID 162999203
7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-6-methoxychromen-2-one
CID 162999204
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(4-methoxyphenyl)methoxy]oxane-3,4,5-triol
CID 102287979

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-5-[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4-diol?
The IUPAC name of (2R,3S,4S,5R,6S)-5-[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4-diol (CID 177436585) is (2R,3S,4S,5R,6S)-5-[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-5-[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5R,6S)-5-[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4-diol is COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OCC(O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OCC(O)(CO)[C@H]2O)cc(OC)c1OC.
What is the InChIKey of (2R,3S,4S,5R,6S)-5-[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4-diol?
The InChIKey is BFGOSFCZKZNNQF-LOPSMFTESA-N. The full InChI is InChI=1S/C25H38O17/c1-34-12-4-11(5-13(35-2)17(12)36-3)40-21-18(42-23-20(31)25(33,8-27)10-39-23)16(29)15(28)14(41-21)6-37-22-19(30)24(32,7-26)9-38-22/h4-5,14-16,18-23,26-33H,6-10H2,1-3H3/t14-,15-,16+,18-,19+,20+,21-,22-,23+,24?,25?/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-5-[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4-diol?
(2R,3S,4S,5R,6S)-5-[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4-diol has a molecular weight of 610.56 g/mol, XLogP of -4.18, 12 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-5-[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4-diol is sourced from PubChem (CID 177436585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).