(2S,3R,4R,5S,6S)-2-[5-[(3R,3aR,6S,6aS)-6-[3,5-dimethoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C33H44O17 — CID 162851733

About (2S,3R,4R,5S,6S)-2-[5-[(3R,3aR,6S,6aS)-6-[3,5-dimethoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6S)-2-[5-[(3R,3aR,6S,6aS)-6-[3,5-dimethoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162851733) has the molecular formula C33H44O17 and a molecular weight of 712.70 g/mol. Its IUPAC name is (2S,3R,4R,5S,6S)-2-[5-[(3R,3aR,6S,6aS)-6-[3,5-dimethoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5S,6S)-2-[5-[(3R,3aR,6S,6aS)-6-[3,5-dimethoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162851733
• Molecular Formula: C33H44O17
• Molecular Weight: 712.70 g/mol
• Exact Mass: 712.26
• IUPAC Name: (2S,3R,4R,5S,6S)-2-[5-[(3R,3aR,6S,6aS)-6-[3,5-dimethoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: COc1ccc([C@@H]2OC[C@@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(OC)c2)cc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C33H44O17/c1-42-17-5-4-13(6-18(17)47-32-27(40)25(38)23(36)21(9-34)48-32)29-15-11-46-30(16(15)12-45-29)14-7-19(43-2)31(20(8-14)44-3)50-33-28(41)26(39)24(37)22(10-35)49-33/h4-8,15-16,21-30,32-41H,9-12H2,1-3H3/t15-,16+,21-,22-,23+,24+,25+,26+,27+,28+,29-,30+,32+,33-/m0/s1
• InChIKey: BPVVOOMTKIITIF-MXHIYRCISA-N
• XLogP: -1.86
• TPSA: 244.91 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	712.70
LogP ≤ 5	-1.86
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6S)-2-[5-[(3R,3aR,6S,6aS)-6-[3,5-dimethoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5S,6S)-2-[5-[(3R,3aR,6S,6aS)-6-[3,5-dimethoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162851733) is (2S,3R,4R,5S,6S)-2-[5-[(3R,3aR,6S,6aS)-6-[3,5-dimethoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4R,5S,6S)-2-[5-[(3R,3aR,6S,6aS)-6-[3,5-dimethoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4R,5S,6S)-2-[5-[(3R,3aR,6S,6aS)-6-[3,5-dimethoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1ccc([C@@H]2OC[C@@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(OC)c2)cc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O.

What is the InChIKey of (2S,3R,4R,5S,6S)-2-[5-[(3R,3aR,6S,6aS)-6-[3,5-dimethoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is BPVVOOMTKIITIF-MXHIYRCISA-N. The full InChI is InChI=1S/C33H44O17/c1-42-17-5-4-13(6-18(17)47-32-27(40)25(38)23(36)21(9-34)48-32)29-15-11-46-30(16(15)12-45-29)14-7-19(43-2)31(20(8-14)44-3)50-33-28(41)26(39)24(37)22(10-35)49-33/h4-8,15-16,21-30,32-41H,9-12H2,1-3H3/t15-,16+,21-,22-,23+,24+,25+,26+,27+,28+,29-,30+,32+,33-/m0/s1.

What are the key properties of (2S,3R,4R,5S,6S)-2-[5-[(3R,3aR,6S,6aS)-6-[3,5-dimethoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4R,5S,6S)-2-[5-[(3R,3aR,6S,6aS)-6-[3,5-dimethoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 712.70 g/mol, XLogP of -1.86, 11 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5S,6S)-2-[5-[(3R,3aR,6S,6aS)-6-[3,5-dimethoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162851733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).