3-O-Acetyl-2-O-(3-O-Acetyl-6-Deoxy-Beta-D-Glucopyranosyl)-6-Deoxy-1-O-{[(2r,2's,3a'r,4''s,5''r,6's,7a's)-5''-Methyl-4''-{[(2e)-3-Phenylprop-2-Enoyl]oxy}decahydrodispiro[oxirane-2,3'-[1]benzofuran-2',2''-Pyran]-6'-Yl]carbonyl}-Beta-D-Glucopyranose

C40H52O17 — CID 6436218

About 3-O-Acetyl-2-O-(3-O-Acetyl-6-Deoxy-Beta-D-Glucopyranosyl)-6-Deoxy-1-O-{[(2r,2's,3a'r,4''s,5''r,6's,7a's)-5''-Methyl-4''-{[(2e)-3-Phenylprop-2-Enoyl]oxy}decahydrodispiro[oxirane-2,3'-[1]benzofuran-2',2''-Pyran]-6'-Yl]carbonyl}-Beta-D-Glucopyranose

3-O-Acetyl-2-O-(3-O-Acetyl-6-Deoxy-Beta-D-Glucopyranosyl)-6-Deoxy-1-O-{[(2r,2's,3a'r,4''s,5''r,6's,7a's)-5''-Methyl-4''-{[(2e)-3-Phenylprop-2-Enoyl]oxy}decahydrodispiro[oxirane-2,3'-[1]benzofuran-2',2''-Pyran]-6'-Yl]carbonyl}-Beta-D-Glucopyranose (PubChem CID 6436218) has the molecular formula C40H52O17 and a molecular weight of 804.84 g/mol.

Molecular Properties

• Compound Name: 3-O-Acetyl-2-O-(3-O-Acetyl-6-Deoxy-Beta-D-Glucopyranosyl)-6-Deoxy-1-O-{[(2r,2's,3a'r,4''s,5''r,6's,7a's)-5''-Methyl-4''-{[(2e)-3-Phenylprop-2-Enoyl]oxy}decahydrodispiro[oxirane-2,3'-[1]benzofuran-2',2''-Pyran]-6'-Yl]carbonyl}-Beta-D-Glucopyranose
• PubChem CID: 6436218
• Molecular Formula: C40H52O17
• Molecular Weight: 804.84 g/mol
• Exact Mass: 804.32
• IUPAC Name: —
• SMILES: CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](OC(=O)[C@H]3CC[C@@H]4[C@H](C3)O[C@@]3(C[C@H](OC(=O)/C=C/c5ccccc5)[C@H](C)CO3)[C@]43CO3)O[C@H](C)[C@@H](O)[C@@H]2OC(C)=O)O[C@H](C)[C@H]1O
• InChI: InChI=1S/C40H52O17/c1-19-17-48-40(16-28(19)54-29(43)14-11-24-9-7-6-8-10-24)39(18-49-39)26-13-12-25(15-27(26)57-40)36(47)56-38-35(34(53-23(5)42)31(45)21(3)51-38)55-37-32(46)33(52-22(4)41)30(44)20(2)50-37/h6-11,14,19-21,25-28,30-35,37-38,44-46H,12-13,15-18H2,1-5H3/b14-11+/t19-,20-,21-,25+,26-,27+,28+,30-,31-,32-,33+,34+,35-,37+,38+,39+,40+/m1/s1
• InChIKey: VOTNXJVGRXZYOA-XFJWYURVSA-N
• XLogP: 1.31
• TPSA: 224.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.84
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-Acetyl-2-O-(3-O-Acetyl-6-Deoxy-Beta-D-Glucopyranosyl)-6-Deoxy-1-O-{[(2r,2's,3a'r,4''s,5''r,6's,7a's)-5''-Methyl-4''-{[(2e)-3-Phenylprop-2-Enoyl]oxy}decahydrodispiro[oxirane-2,3'-[1]benzofuran-2',2''-Pyran]-6'-Yl]carbonyl}-Beta-D-Glucopyranose?

The IUPAC name of 3-O-Acetyl-2-O-(3-O-Acetyl-6-Deoxy-Beta-D-Glucopyranosyl)-6-Deoxy-1-O-{[(2r,2's,3a'r,4''s,5''r,6's,7a's)-5''-Methyl-4''-{[(2e)-3-Phenylprop-2-Enoyl]oxy}decahydrodispiro[oxirane-2,3'-[1]benzofuran-2',2''-Pyran]-6'-Yl]carbonyl}-Beta-D-Glucopyranose (CID 6436218) is not available.

What is the SMILES notation for 3-O-Acetyl-2-O-(3-O-Acetyl-6-Deoxy-Beta-D-Glucopyranosyl)-6-Deoxy-1-O-{[(2r,2's,3a'r,4''s,5''r,6's,7a's)-5''-Methyl-4''-{[(2e)-3-Phenylprop-2-Enoyl]oxy}decahydrodispiro[oxirane-2,3'-[1]benzofuran-2',2''-Pyran]-6'-Yl]carbonyl}-Beta-D-Glucopyranose?

The canonical SMILES for 3-O-Acetyl-2-O-(3-O-Acetyl-6-Deoxy-Beta-D-Glucopyranosyl)-6-Deoxy-1-O-{[(2r,2's,3a'r,4''s,5''r,6's,7a's)-5''-Methyl-4''-{[(2e)-3-Phenylprop-2-Enoyl]oxy}decahydrodispiro[oxirane-2,3'-[1]benzofuran-2',2''-Pyran]-6'-Yl]carbonyl}-Beta-D-Glucopyranose is CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](OC(=O)[C@H]3CC[C@@H]4[C@H](C3)O[C@@]3(C[C@H](OC(=O)/C=C/c5ccccc5)[C@H](C)CO3)[C@]43CO3)O[C@H](C)[C@@H](O)[C@@H]2OC(C)=O)O[C@H](C)[C@H]1O.

What is the InChIKey of 3-O-Acetyl-2-O-(3-O-Acetyl-6-Deoxy-Beta-D-Glucopyranosyl)-6-Deoxy-1-O-{[(2r,2's,3a'r,4''s,5''r,6's,7a's)-5''-Methyl-4''-{[(2e)-3-Phenylprop-2-Enoyl]oxy}decahydrodispiro[oxirane-2,3'-[1]benzofuran-2',2''-Pyran]-6'-Yl]carbonyl}-Beta-D-Glucopyranose?

The InChIKey is VOTNXJVGRXZYOA-XFJWYURVSA-N. The full InChI is InChI=1S/C40H52O17/c1-19-17-48-40(16-28(19)54-29(43)14-11-24-9-7-6-8-10-24)39(18-49-39)26-13-12-25(15-27(26)57-40)36(47)56-38-35(34(53-23(5)42)31(45)21(3)51-38)55-37-32(46)33(52-22(4)41)30(44)20(2)50-37/h6-11,14,19-21,25-28,30-35,37-38,44-46H,12-13,15-18H2,1-5H3/b14-11+/t19-,20-,21-,25+,26-,27+,28+,30-,31-,32-,33+,34+,35-,37+,38+,39+,40+/m1/s1.

What are the key properties of 3-O-Acetyl-2-O-(3-O-Acetyl-6-Deoxy-Beta-D-Glucopyranosyl)-6-Deoxy-1-O-{[(2r,2's,3a'r,4''s,5''r,6's,7a's)-5''-Methyl-4''-{[(2e)-3-Phenylprop-2-Enoyl]oxy}decahydrodispiro[oxirane-2,3'-[1]benzofuran-2',2''-Pyran]-6'-Yl]carbonyl}-Beta-D-Glucopyranose?

3-O-Acetyl-2-O-(3-O-Acetyl-6-Deoxy-Beta-D-Glucopyranosyl)-6-Deoxy-1-O-{[(2r,2's,3a'r,4''s,5''r,6's,7a's)-5''-Methyl-4''-{[(2e)-3-Phenylprop-2-Enoyl]oxy}decahydrodispiro[oxirane-2,3'-[1]benzofuran-2',2''-Pyran]-6'-Yl]carbonyl}-Beta-D-Glucopyranose has a molecular weight of 804.84 g/mol, XLogP of 1.31, 9 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-Acetyl-2-O-(3-O-Acetyl-6-Deoxy-Beta-D-Glucopyranosyl)-6-Deoxy-1-O-{[(2r,2's,3a'r,4''s,5''r,6's,7a's)-5''-Methyl-4''-{[(2e)-3-Phenylprop-2-Enoyl]oxy}decahydrodispiro[oxirane-2,3'-[1]benzofuran-2',2''-Pyran]-6'-Yl]carbonyl}-Beta-D-Glucopyranose is sourced from PubChem (CID 6436218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).