(1R,2S,4R)-4-[4-[(3R,6S)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methylphenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol

C28H36O9 — CID 130317743

IUPAC(1R,2S,4R)-4-[4-[(3R,6S)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methylphenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESCOc1ccc([C@H]2OCC3C2CO[C@H]3c2ccc(O[C@@H]3CC(CO)[C@@H](O)[C@H](O)C3O)c(C)c2)cc1OC
InChIInChI=1S/C28H36O9/c1-14-8-15(4-6-20(14)37-23-10-17(11-29)24(30)26(32)25(23)31)27-18-12-36-28(19(18)13-35-27)16-5-7-21(33-2)22(9-16)34-3/h4-9,17-19,23-32H,10-13H2,1-3H3/t17?,18?,19?,23-,24-,25?,26+,27+,28-/m1/s1
InChIKeyOTGOJCVHCBSNEL-YIDDFOBUSA-N
MW516.59 g/mol
LogP1.93
Rot. Bonds7

About (1R,2S,4R)-4-[4-[(3R,6S)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methylphenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol

(1R,2S,4R)-4-[4-[(3R,6S)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methylphenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol (PubChem CID 130317743) has the molecular formula C28H36O9 and a molecular weight of 516.59 g/mol. Its IUPAC name is (1R,2S,4R)-4-[4-[(3R,6S)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methylphenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol.

Molecular Properties

Compound Name(1R,2S,4R)-4-[4-[(3R,6S)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methylphenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
PubChem CID130317743
Molecular FormulaC28H36O9
Molecular Weight516.59 g/mol
Exact Mass516.24
IUPAC Name(1R,2S,4R)-4-[4-[(3R,6S)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methylphenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESCOc1ccc([C@H]2OCC3C2CO[C@H]3c2ccc(O[C@@H]3CC(CO)[C@@H](O)[C@H](O)C3O)c(C)c2)cc1OC
InChIInChI=1S/C28H36O9/c1-14-8-15(4-6-20(14)37-23-10-17(11-29)24(30)26(32)25(23)31)27-18-12-36-28(19(18)13-35-27)16-5-7-21(33-2)22(9-16)34-3/h4-9,17-19,23-32H,10-13H2,1-3H3/t17?,18?,19?,23-,24-,25?,26+,27+,28-/m1/s1
InChIKeyOTGOJCVHCBSNEL-YIDDFOBUSA-N
XLogP1.93
TPSA127.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (1R,2S,4R)-4-[4-[(3R,6S)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methylphenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-4-[4-[(3R,6S)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methylphenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The IUPAC name of (1R,2S,4R)-4-[4-[(3R,6S)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methylphenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol (CID 130317743) is (1R,2S,4R)-4-[4-[(3R,6S)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methylphenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol.
What is the SMILES notation for (1R,2S,4R)-4-[4-[(3R,6S)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methylphenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The canonical SMILES for (1R,2S,4R)-4-[4-[(3R,6S)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methylphenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol is COc1ccc([C@H]2OCC3C2CO[C@H]3c2ccc(O[C@@H]3CC(CO)[C@@H](O)[C@H](O)C3O)c(C)c2)cc1OC.
What is the InChIKey of (1R,2S,4R)-4-[4-[(3R,6S)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methylphenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The InChIKey is OTGOJCVHCBSNEL-YIDDFOBUSA-N. The full InChI is InChI=1S/C28H36O9/c1-14-8-15(4-6-20(14)37-23-10-17(11-29)24(30)26(32)25(23)31)27-18-12-36-28(19(18)13-35-27)16-5-7-21(33-2)22(9-16)34-3/h4-9,17-19,23-32H,10-13H2,1-3H3/t17?,18?,19?,23-,24-,25?,26+,27+,28-/m1/s1.
What are the key properties of (1R,2S,4R)-4-[4-[(3R,6S)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methylphenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
(1R,2S,4R)-4-[4-[(3R,6S)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methylphenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol has a molecular weight of 516.59 g/mol, XLogP of 1.93, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-4-[4-[(3R,6S)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methylphenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol is sourced from PubChem (CID 130317743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).