(1R)-1-[(4R,5R,6S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-6-(hydroxymethyl)-1,3-dioxan-4-yl]ethane-1,2-diol

C15H22O8 — CID 70019594

IUPAC(1R)-1-[(4R,5R,6S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-6-(hydroxymethyl)-1,3-dioxan-4-yl]ethane-1,2-diol
SMILESCOc1ccc(C2O[C@H]([C@H](O)CO)[C@H](O)[C@H](CO)O2)cc1OC
InChIInChI=1S/C15H22O8/c1-20-10-4-3-8(5-11(10)21-2)15-22-12(7-17)13(19)14(23-15)9(18)6-16/h3-5,9,12-19H,6-7H2,1-2H3/t9-,12+,13-,14-,15?/m1/s1
InChIKeyCPEVSOSVGQTLSC-HDAFYBPJSA-N
MW330.33 g/mol
LogP-0.81
Rot. Bonds6

About (1R)-1-[(4R,5R,6S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-6-(hydroxymethyl)-1,3-dioxan-4-yl]ethane-1,2-diol

(1R)-1-[(4R,5R,6S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-6-(hydroxymethyl)-1,3-dioxan-4-yl]ethane-1,2-diol (PubChem CID 70019594) has the molecular formula C15H22O8 and a molecular weight of 330.33 g/mol. Its IUPAC name is (1R)-1-[(4R,5R,6S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-6-(hydroxymethyl)-1,3-dioxan-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1R)-1-[(4R,5R,6S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-6-(hydroxymethyl)-1,3-dioxan-4-yl]ethane-1,2-diol
PubChem CID70019594
Molecular FormulaC15H22O8
Molecular Weight330.33 g/mol
Exact Mass330.13
IUPAC Name(1R)-1-[(4R,5R,6S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-6-(hydroxymethyl)-1,3-dioxan-4-yl]ethane-1,2-diol
SMILESCOc1ccc(C2O[C@H]([C@H](O)CO)[C@H](O)[C@H](CO)O2)cc1OC
InChIInChI=1S/C15H22O8/c1-20-10-4-3-8(5-11(10)21-2)15-22-12(7-17)13(19)14(23-15)9(18)6-16/h3-5,9,12-19H,6-7H2,1-2H3/t9-,12+,13-,14-,15?/m1/s1
InChIKeyCPEVSOSVGQTLSC-HDAFYBPJSA-N
XLogP-0.81
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 5-0.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

ethane;1-[5-hydroxy-6-(hydroxymethyl)-2-phenyl-1,3-dioxan-4-yl]ethane-1,2-diol
CID 91482861
(1R)-1-[(4R,5R,6S)-2-(3-bromo-4-ethylphenyl)-5-hydroxy-6-(hydroxymethyl)-1,3-dioxan-4-yl]ethane-1,2-diol
CID 174448548
1-[6-(3,4-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
CID 22271774
(3R,4S,5S,6R)-2-[1-(3,4-dimethoxyphenyl)-1,3-dihydroxypropan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163017935
(2R,3R,4S,5S,6R)-2-[(1R)-1-(3,4-dimethoxyphenyl)-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 100948901
(2S,3S,4R,5R,6S)-2-[4-[(3R,3aR,6R,6aS)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162976065
(2R,3R,4S,5S,6R)-2-[4-[(3R,3aS,6S,6aR)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162976061
(2R,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 98116165
(2R,3S,4R,5R,6S)-2-[4-[(3R,3aS,6R,6aS)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 154831596
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxy-4-propylphenoxy)oxane-3,4,5-triol
CID 46186820
1-[2,6-bis(3,4-dimethylphenyl)-4-iodo-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-8-yl]ethane-1,2-diol
CID 130207709
(3R,4S,5S,6R)-2-(3,4-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11695369

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(4R,5R,6S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-6-(hydroxymethyl)-1,3-dioxan-4-yl]ethane-1,2-diol?
The IUPAC name of (1R)-1-[(4R,5R,6S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-6-(hydroxymethyl)-1,3-dioxan-4-yl]ethane-1,2-diol (CID 70019594) is (1R)-1-[(4R,5R,6S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-6-(hydroxymethyl)-1,3-dioxan-4-yl]ethane-1,2-diol.
What is the SMILES notation for (1R)-1-[(4R,5R,6S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-6-(hydroxymethyl)-1,3-dioxan-4-yl]ethane-1,2-diol?
The canonical SMILES for (1R)-1-[(4R,5R,6S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-6-(hydroxymethyl)-1,3-dioxan-4-yl]ethane-1,2-diol is COc1ccc(C2O[C@H]([C@H](O)CO)[C@H](O)[C@H](CO)O2)cc1OC.
What is the InChIKey of (1R)-1-[(4R,5R,6S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-6-(hydroxymethyl)-1,3-dioxan-4-yl]ethane-1,2-diol?
The InChIKey is CPEVSOSVGQTLSC-HDAFYBPJSA-N. The full InChI is InChI=1S/C15H22O8/c1-20-10-4-3-8(5-11(10)21-2)15-22-12(7-17)13(19)14(23-15)9(18)6-16/h3-5,9,12-19H,6-7H2,1-2H3/t9-,12+,13-,14-,15?/m1/s1.
What are the key properties of (1R)-1-[(4R,5R,6S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-6-(hydroxymethyl)-1,3-dioxan-4-yl]ethane-1,2-diol?
(1R)-1-[(4R,5R,6S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-6-(hydroxymethyl)-1,3-dioxan-4-yl]ethane-1,2-diol has a molecular weight of 330.33 g/mol, XLogP of -0.81, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(4R,5R,6S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-6-(hydroxymethyl)-1,3-dioxan-4-yl]ethane-1,2-diol is sourced from PubChem (CID 70019594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).