methyl (2S,3R,4S)-4-[[(4aR,6R,7R,8R,8aR)-6-(2,3-dihydroxypropoxy)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

C26H40O17 — CID 102393015

About methyl (2S,3R,4S)-4-[[(4aR,6R,7R,8R,8aR)-6-(2,3-dihydroxypropoxy)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

methyl (2S,3R,4S)-4-[[(4aR,6R,7R,8R,8aR)-6-(2,3-dihydroxypropoxy)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate (PubChem CID 102393015) has the molecular formula C26H40O17 and a molecular weight of 624.59 g/mol. Its IUPAC name is methyl (2S,3R,4S)-4-[[(4aR,6R,7R,8R,8aR)-6-(2,3-dihydroxypropoxy)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3R,4S)-4-[[(4aR,6R,7R,8R,8aR)-6-(2,3-dihydroxypropoxy)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
• PubChem CID: 102393015
• Molecular Formula: C26H40O17
• Molecular Weight: 624.59 g/mol
• Exact Mass: 624.23
• IUPAC Name: methyl (2S,3R,4S)-4-[[(4aR,6R,7R,8R,8aR)-6-(2,3-dihydroxypropoxy)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
• SMILES: C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC1OC[C@H]2O[C@@H](OCC(O)CO)[C@H](O)[C@@H](O)[C@H]2O1
• InChI: InChI=1S/C26H40O17/c1-3-11-12(4-16-37-9-15-22(42-16)19(32)21(34)25(41-15)38-7-10(29)5-27)13(23(35)36-2)8-39-24(11)43-26-20(33)18(31)17(30)14(6-28)40-26/h3,8,10-12,14-22,24-34H,1,4-7,9H2,2H3/t10?,11-,12+,14-,15-,16?,17-,18+,19-,20-,21-,22+,24+,25-,26+/m1/s1
• InChIKey: YUYDOOHKVRRABN-MSXRBHSPSA-N
• XLogP: -4.42
• TPSA: 252.75 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	624.59
LogP ≤ 5	-4.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S)-4-[[(4aR,6R,7R,8R,8aR)-6-(2,3-dihydroxypropoxy)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate?

The IUPAC name of methyl (2S,3R,4S)-4-[[(4aR,6R,7R,8R,8aR)-6-(2,3-dihydroxypropoxy)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate (CID 102393015) is methyl (2S,3R,4S)-4-[[(4aR,6R,7R,8R,8aR)-6-(2,3-dihydroxypropoxy)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate.

What is the SMILES notation for methyl (2S,3R,4S)-4-[[(4aR,6R,7R,8R,8aR)-6-(2,3-dihydroxypropoxy)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate?

The canonical SMILES for methyl (2S,3R,4S)-4-[[(4aR,6R,7R,8R,8aR)-6-(2,3-dihydroxypropoxy)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate is C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC1OC[C@H]2O[C@@H](OCC(O)CO)[C@H](O)[C@@H](O)[C@H]2O1.

What is the InChIKey of methyl (2S,3R,4S)-4-[[(4aR,6R,7R,8R,8aR)-6-(2,3-dihydroxypropoxy)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate?

The InChIKey is YUYDOOHKVRRABN-MSXRBHSPSA-N. The full InChI is InChI=1S/C26H40O17/c1-3-11-12(4-16-37-9-15-22(42-16)19(32)21(34)25(41-15)38-7-10(29)5-27)13(23(35)36-2)8-39-24(11)43-26-20(33)18(31)17(30)14(6-28)40-26/h3,8,10-12,14-22,24-34H,1,4-7,9H2,2H3/t10?,11-,12+,14-,15-,16?,17-,18+,19-,20-,21-,22+,24+,25-,26+/m1/s1.

What are the key properties of methyl (2S,3R,4S)-4-[[(4aR,6R,7R,8R,8aR)-6-(2,3-dihydroxypropoxy)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate?

methyl (2S,3R,4S)-4-[[(4aR,6R,7R,8R,8aR)-6-(2,3-dihydroxypropoxy)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate has a molecular weight of 624.59 g/mol, XLogP of -4.42, 11 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3R,4S)-4-[[(4aR,6R,7R,8R,8aR)-6-(2,3-dihydroxypropoxy)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 102393015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).