5-[(3R,6S)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol;(3S,4S,6S)-2-(hydroxymethyl)-6-[4-[(3R,6S)-6-(3-methoxy-4-methylphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methylphenoxy]oxane-3,4,5-triol

C48H58O15 — CID 158682284

About 5-[(3R,6S)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol;(3S,4S,6S)-2-(hydroxymethyl)-6-[4-[(3R,6S)-6-(3-methoxy-4-methylphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methylphenoxy]oxane-3,4,5-triol

5-[(3R,6S)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol;(3S,4S,6S)-2-(hydroxymethyl)-6-[4-[(3R,6S)-6-(3-methoxy-4-methylphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methylphenoxy]oxane-3,4,5-triol (PubChem CID 158682284) has the molecular formula C48H58O15 and a molecular weight of 874.98 g/mol. Its IUPAC name is 5-[(3R,6S)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol;(3S,4S,6S)-2-(hydroxymethyl)-6-[4-[(3R,6S)-6-(3-methoxy-4-methylphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methylphenoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 5-[(3R,6S)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol;(3S,4S,6S)-2-(hydroxymethyl)-6-[4-[(3R,6S)-6-(3-methoxy-4-methylphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methylphenoxy]oxane-3,4,5-triol
• PubChem CID: 158682284
• Molecular Formula: C48H58O15
• Molecular Weight: 874.98 g/mol
• Exact Mass: 874.38
• IUPAC Name: 5-[(3R,6S)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol;(3S,4S,6S)-2-(hydroxymethyl)-6-[4-[(3R,6S)-6-(3-methoxy-4-methylphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methylphenoxy]oxane-3,4,5-triol
• SMILES: COc1cc([C@H]2OCC3C2CO[C@H]3c2ccc(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)c(C)c2)ccc1C.COc1ccc([C@@H]2OCC3C2CO[C@@H]3c2ccc(OC)c(OC)c2)cc1O
• InChI: InChI=1S/C27H34O9.C21H24O6/c1-13-4-5-16(9-20(13)32-3)26-18-12-33-25(17(18)11-34-26)15-6-7-19(14(2)8-15)35-27-24(31)23(30)22(29)21(10-28)36-27;1-23-17-6-4-12(8-16(17)22)20-14-10-27-21(15(14)11-26-20)13-5-7-18(24-2)19(9-13)25-3/h4-9,17-18,21-31H,10-12H2,1-3H3;4-9,14-15,20-22H,10-11H2,1-3H3/t17?,18?,21?,22-,23+,24?,25+,26-,27-;14?,15?,20-,21+/m10/s1
• InChIKey: IFHATGDRULWWPG-QNICRYFGSA-N
• XLogP: 5.06
• TPSA: 193.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.98
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 5-[(3R,6S)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol;(3S,4S,6S)-2-(hydroxymethyl)-6-[4-[(3R,6S)-6-(3-methoxy-4-methylphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methylphenoxy]oxane-3,4,5-triol?

The IUPAC name of 5-[(3R,6S)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol;(3S,4S,6S)-2-(hydroxymethyl)-6-[4-[(3R,6S)-6-(3-methoxy-4-methylphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methylphenoxy]oxane-3,4,5-triol (CID 158682284) is 5-[(3R,6S)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol;(3S,4S,6S)-2-(hydroxymethyl)-6-[4-[(3R,6S)-6-(3-methoxy-4-methylphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methylphenoxy]oxane-3,4,5-triol.

What is the SMILES notation for 5-[(3R,6S)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol;(3S,4S,6S)-2-(hydroxymethyl)-6-[4-[(3R,6S)-6-(3-methoxy-4-methylphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methylphenoxy]oxane-3,4,5-triol?

The canonical SMILES for 5-[(3R,6S)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol;(3S,4S,6S)-2-(hydroxymethyl)-6-[4-[(3R,6S)-6-(3-methoxy-4-methylphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methylphenoxy]oxane-3,4,5-triol is COc1cc([C@H]2OCC3C2CO[C@H]3c2ccc(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)c(C)c2)ccc1C.COc1ccc([C@@H]2OCC3C2CO[C@@H]3c2ccc(OC)c(OC)c2)cc1O.

What is the InChIKey of 5-[(3R,6S)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol;(3S,4S,6S)-2-(hydroxymethyl)-6-[4-[(3R,6S)-6-(3-methoxy-4-methylphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methylphenoxy]oxane-3,4,5-triol?

The InChIKey is IFHATGDRULWWPG-QNICRYFGSA-N. The full InChI is InChI=1S/C27H34O9.C21H24O6/c1-13-4-5-16(9-20(13)32-3)26-18-12-33-25(17(18)11-34-26)15-6-7-19(14(2)8-15)35-27-24(31)23(30)22(29)21(10-28)36-27;1-23-17-6-4-12(8-16(17)22)20-14-10-27-21(15(14)11-26-20)13-5-7-18(24-2)19(9-13)25-3/h4-9,17-18,21-31H,10-12H2,1-3H3;4-9,14-15,20-22H,10-11H2,1-3H3/t17?,18?,21?,22-,23+,24?,25+,26-,27-;14?,15?,20-,21+/m10/s1.

What are the key properties of 5-[(3R,6S)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol;(3S,4S,6S)-2-(hydroxymethyl)-6-[4-[(3R,6S)-6-(3-methoxy-4-methylphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methylphenoxy]oxane-3,4,5-triol?

5-[(3R,6S)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol;(3S,4S,6S)-2-(hydroxymethyl)-6-[4-[(3R,6S)-6-(3-methoxy-4-methylphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methylphenoxy]oxane-3,4,5-triol has a molecular weight of 874.98 g/mol, XLogP of 5.06, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R,6S)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol;(3S,4S,6S)-2-(hydroxymethyl)-6-[4-[(3R,6S)-6-(3-methoxy-4-methylphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methylphenoxy]oxane-3,4,5-triol is sourced from PubChem (CID 158682284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).