(3R,4S,5R,6R)-5-[(1R,2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]-6-methoxyoxane-3,4-diol

C23H30O10 — CID 10790366

IUPAC(3R,4S,5R,6R)-5-[(1R,2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]-6-methoxyoxane-3,4-diol
SMILESCOc1cc([C@@H](O[C@H]2[C@H](OC)OC[C@@H](O)[C@@H]2O)[C@H](CO)Oc2ccccc2OC)ccc1O
InChIInChI=1S/C23H30O10/c1-28-16-6-4-5-7-17(16)32-19(11-24)21(13-8-9-14(25)18(10-13)29-2)33-22-20(27)15(26)12-31-23(22)30-3/h4-10,15,19-27H,11-12H2,1-3H3/t15-,19+,20+,21-,22-,23-/m1/s1
InChIKeySMMDTNXDCQXPDD-HKSFBCHJSA-N
MW466.48 g/mol
LogP1.00
Rot. Bonds10

About (3R,4S,5R,6R)-5-[(1R,2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]-6-methoxyoxane-3,4-diol

(3R,4S,5R,6R)-5-[(1R,2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]-6-methoxyoxane-3,4-diol (PubChem CID 10790366) has the molecular formula C23H30O10 and a molecular weight of 466.48 g/mol. Its IUPAC name is (3R,4S,5R,6R)-5-[(1R,2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]-6-methoxyoxane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R,6R)-5-[(1R,2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]-6-methoxyoxane-3,4-diol
PubChem CID10790366
Molecular FormulaC23H30O10
Molecular Weight466.48 g/mol
Exact Mass466.18
IUPAC Name(3R,4S,5R,6R)-5-[(1R,2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]-6-methoxyoxane-3,4-diol
SMILESCOc1cc([C@@H](O[C@H]2[C@H](OC)OC[C@@H](O)[C@@H]2O)[C@H](CO)Oc2ccccc2OC)ccc1O
InChIInChI=1S/C23H30O10/c1-28-16-6-4-5-7-17(16)32-19(11-24)21(13-8-9-14(25)18(10-13)29-2)33-22-20(27)15(26)12-31-23(22)30-3/h4-10,15,19-27H,11-12H2,1-3H3/t15-,19+,20+,21-,22-,23-/m1/s1
InChIKeySMMDTNXDCQXPDD-HKSFBCHJSA-N
XLogP1.00
TPSA136.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (3R,4S,5R,6R)-5-[(1R,2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]-6-methoxyoxane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4R,5R)-5-[(1S,2R)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]-2-methoxyoxane-3,4-diol
CID 10790368
(2R,3R,4S,5R,6S)-2-[[(1S,2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]methyl]-6-methoxyoxane-3,4,5-triol
CID 10672883
2-[4-[2-[4-[1,3-dihydroxy-2-(2-methoxyphenoxy)propyl]-2-methoxyphenoxy]-1,3-dihydroxypropyl]-2-methoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 132938044
(2R,3S,4S,5R)-2-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]oxane-3,4,5-triol
CID 11993025
4-[1,2-bis(2-methoxyphenoxy)propyl]-2-methoxyphenol
CID 71407033
(2S,3R,4R,5S)-2-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 758005
(3R,4S,5S)-3-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]oxane-2,4,5-triol
CID 25116583
4-[(1S,2S)-1-ethoxy-3-hydroxy-1-[4-[(1S,2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-methoxypropan-2-yl]oxy-3-methoxyphenyl]propan-2-yl]-2-methoxyphenol
CID 134142160
(1S,2S)-2-[4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 162905284
4-[[4-[(4-hydroxy-3-methoxyphenyl)-methoxymethyl]-2-methoxyoxolan-3-yl]methyl]-2-methoxyphenol
CID 163027806
(2S,3R,4S,5R)-2-[4-[(1R,2R)-1,3-dihydroxy-2-[2-hydroxy-4-(3-hydroxypropyl)phenoxy]propyl]-2-methoxyphenoxy]oxane-3,4,5-triol
CID 163075845
(1R,2S)-1-(4-hydroxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol
CID 124630432

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-5-[(1R,2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]-6-methoxyoxane-3,4-diol?
The IUPAC name of (3R,4S,5R,6R)-5-[(1R,2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]-6-methoxyoxane-3,4-diol (CID 10790366) is (3R,4S,5R,6R)-5-[(1R,2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]-6-methoxyoxane-3,4-diol.
What is the SMILES notation for (3R,4S,5R,6R)-5-[(1R,2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]-6-methoxyoxane-3,4-diol?
The canonical SMILES for (3R,4S,5R,6R)-5-[(1R,2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]-6-methoxyoxane-3,4-diol is COc1cc([C@@H](O[C@H]2[C@H](OC)OC[C@@H](O)[C@@H]2O)[C@H](CO)Oc2ccccc2OC)ccc1O.
What is the InChIKey of (3R,4S,5R,6R)-5-[(1R,2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]-6-methoxyoxane-3,4-diol?
The InChIKey is SMMDTNXDCQXPDD-HKSFBCHJSA-N. The full InChI is InChI=1S/C23H30O10/c1-28-16-6-4-5-7-17(16)32-19(11-24)21(13-8-9-14(25)18(10-13)29-2)33-22-20(27)15(26)12-31-23(22)30-3/h4-10,15,19-27H,11-12H2,1-3H3/t15-,19+,20+,21-,22-,23-/m1/s1.
What are the key properties of (3R,4S,5R,6R)-5-[(1R,2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]-6-methoxyoxane-3,4-diol?
(3R,4S,5R,6R)-5-[(1R,2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]-6-methoxyoxane-3,4-diol has a molecular weight of 466.48 g/mol, XLogP of 1.00, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-5-[(1R,2S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]-6-methoxyoxane-3,4-diol is sourced from PubChem (CID 10790366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).