[(2R,3S,4S,5S,6S)-6-[4-[(3S,3aS,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate

C34H44O16 — CID 162823290

About [(2R,3S,4S,5S,6S)-6-[4-[(3S,3aS,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5S,6S)-6-[4-[(3S,3aS,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 162823290) has the molecular formula C34H44O16 and a molecular weight of 708.71 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6S)-6-[4-[(3S,3aS,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5S,6S)-6-[4-[(3S,3aS,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 162823290
• Molecular Formula: C34H44O16
• Molecular Weight: 708.71 g/mol
• Exact Mass: 708.26
• IUPAC Name: [(2R,3S,4S,5S,6S)-6-[4-[(3S,3aS,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: COc1cc([C@H]2OC[C@@H]3[C@H]2CO[C@H]3c2ccc(O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(OC)c2)ccc1O
• InChI: InChI=1S/C34H44O16/c1-14-25(37)27(39)29(41)33(47-14)50-32-28(40)26(38)24(13-44-15(2)35)49-34(32)48-21-8-6-17(10-23(21)43-4)31-19-12-45-30(18(19)11-46-31)16-5-7-20(36)22(9-16)42-3/h5-10,14,18-19,24-34,36-41H,11-13H2,1-4H3/t14-,18-,19-,24-,25+,26-,27-,28+,29-,30-,31+,32+,33+,34-/m1/s1
• InChIKey: FUBVFOMIYZMXCB-OQSMCARYSA-N
• XLogP: 0.09
• TPSA: 221.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.71
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S,6S)-6-[4-[(3S,3aS,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5S,6S)-6-[4-[(3S,3aS,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 162823290) is [(2R,3S,4S,5S,6S)-6-[4-[(3S,3aS,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5S,6S)-6-[4-[(3S,3aS,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5S,6S)-6-[4-[(3S,3aS,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate is COc1cc([C@H]2OC[C@@H]3[C@H]2CO[C@H]3c2ccc(O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(OC)c2)ccc1O.

What is the InChIKey of [(2R,3S,4S,5S,6S)-6-[4-[(3S,3aS,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is FUBVFOMIYZMXCB-OQSMCARYSA-N. The full InChI is InChI=1S/C34H44O16/c1-14-25(37)27(39)29(41)33(47-14)50-32-28(40)26(38)24(13-44-15(2)35)49-34(32)48-21-8-6-17(10-23(21)43-4)31-19-12-45-30(18(19)11-46-31)16-5-7-20(36)22(9-16)42-3/h5-10,14,18-19,24-34,36-41H,11-13H2,1-4H3/t14-,18-,19-,24-,25+,26-,27-,28+,29-,30-,31+,32+,33+,34-/m1/s1.

What are the key properties of [(2R,3S,4S,5S,6S)-6-[4-[(3S,3aS,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate?

[(2R,3S,4S,5S,6S)-6-[4-[(3S,3aS,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 708.71 g/mol, XLogP of 0.09, 10 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5S,6S)-6-[4-[(3S,3aS,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 162823290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).