(2R,3R,4S,5S,6R)-2-[3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C36H44O15 — CID 10985417

About (2R,3R,4S,5S,6R)-2-[3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 10985417) has the molecular formula C36H44O15 and a molecular weight of 716.73 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 10985417
• Molecular Formula: C36H44O15
• Molecular Weight: 716.73 g/mol
• Exact Mass: 716.27
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: COc1cc(C(O)C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(C3OCC4C(c5ccc(O)c(OC)c5)OCC34)cc2OC)ccc1O
• InChI: InChI=1S/C36H44O15/c1-44-25-10-17(4-7-22(25)38)30(40)29(16-49-36-33(43)32(42)31(41)28(13-37)51-36)50-24-9-6-19(12-27(24)46-3)35-21-15-47-34(20(21)14-48-35)18-5-8-23(39)26(11-18)45-2/h4-12,20-21,28-43H,13-16H2,1-3H3/t20?,21?,28-,29?,30?,31-,32+,33-,34?,35?,36-/m1/s1
• InChIKey: ACAJCAKDKUCJJV-QLBQWEDFSA-N
• XLogP: 1.50
• TPSA: 215.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.73
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5S,6R)-2-[3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 10985417) is (2R,3R,4S,5S,6R)-2-[3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1cc(C(O)C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(C3OCC4C(c5ccc(O)c(OC)c5)OCC34)cc2OC)ccc1O.

What is the InChIKey of (2R,3R,4S,5S,6R)-2-[3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is ACAJCAKDKUCJJV-QLBQWEDFSA-N. The full InChI is InChI=1S/C36H44O15/c1-44-25-10-17(4-7-22(25)38)30(40)29(16-49-36-33(43)32(42)31(41)28(13-37)51-36)50-24-9-6-19(12-27(24)46-3)35-21-15-47-34(20(21)14-48-35)18-5-8-23(39)26(11-18)45-2/h4-12,20-21,28-43H,13-16H2,1-3H3/t20?,21?,28-,29?,30?,31-,32+,33-,34?,35?,36-/m1/s1.

What are the key properties of (2R,3R,4S,5S,6R)-2-[3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3R,4S,5S,6R)-2-[3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 716.73 g/mol, XLogP of 1.50, 13 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 10985417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).