methyl (1S,4aR,7aS)-7-(hydroxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

C32H40O16 — CID 162997262

About methyl (1S,4aR,7aS)-7-(hydroxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

methyl (1S,4aR,7aS)-7-(hydroxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 162997262) has the molecular formula C32H40O16 and a molecular weight of 680.66 g/mol. Its IUPAC name is methyl (1S,4aR,7aS)-7-(hydroxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,4aR,7aS)-7-(hydroxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
• PubChem CID: 162997262
• Molecular Formula: C32H40O16
• Molecular Weight: 680.66 g/mol
• Exact Mass: 680.23
• IUPAC Name: methyl (1S,4aR,7aS)-7-(hydroxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
• SMILES: COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO[C@@H]3O[C@H](COC(=O)C=Cc4ccccc4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@@H]12
• InChI: InChI=1S/C32H40O16/c1-42-29(41)18-12-44-30(22-16(11-33)8-9-17(18)22)48-32-28(40)26(38)24(36)20(47-32)14-45-31-27(39)25(37)23(35)19(46-31)13-43-21(34)10-7-15-5-3-2-4-6-15/h2-8,10,12,17,19-20,22-28,30-33,35-40H,9,11,13-14H2,1H3/t17-,19+,20+,22+,23+,24+,25-,26-,27+,28+,30-,31+,32+/m0/s1
• InChIKey: QQBJASYPWTYCQE-WAFOBVDMSA-N
• XLogP: -2.14
• TPSA: 240.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.66
LogP ≤ 5	-2.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aR,7aS)-7-(hydroxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?

The IUPAC name of methyl (1S,4aR,7aS)-7-(hydroxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CID 162997262) is methyl (1S,4aR,7aS)-7-(hydroxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

What is the SMILES notation for methyl (1S,4aR,7aS)-7-(hydroxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?

The canonical SMILES for methyl (1S,4aR,7aS)-7-(hydroxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO[C@@H]3O[C@H](COC(=O)C=Cc4ccccc4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@@H]12.

What is the InChIKey of methyl (1S,4aR,7aS)-7-(hydroxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?

The InChIKey is QQBJASYPWTYCQE-WAFOBVDMSA-N. The full InChI is InChI=1S/C32H40O16/c1-42-29(41)18-12-44-30(22-16(11-33)8-9-17(18)22)48-32-28(40)26(38)24(36)20(47-32)14-45-31-27(39)25(37)23(35)19(46-31)13-43-21(34)10-7-15-5-3-2-4-6-15/h2-8,10,12,17,19-20,22-28,30-33,35-40H,9,11,13-14H2,1H3/t17-,19+,20+,22+,23+,24+,25-,26-,27+,28+,30-,31+,32+/m0/s1.

What are the key properties of methyl (1S,4aR,7aS)-7-(hydroxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?

methyl (1S,4aR,7aS)-7-(hydroxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 680.66 g/mol, XLogP of -2.14, 11 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,4aR,7aS)-7-(hydroxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 162997262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).