[(1aR,2R,3S,3aR,4R,5R,6R,7aS)-6-[(2S,3R,4R,5S)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-formyloxy-3-(furan-3-yl)-3a-methyl-2-(2-methylbutanoyloxy)-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-hydroxy-3-methylbutanoate

C42H56O17 — CID 15886238

About [(1aR,2R,3S,3aR,4R,5R,6R,7aS)-6-[(2S,3R,4R,5S)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-formyloxy-3-(furan-3-yl)-3a-methyl-2-(2-methylbutanoyloxy)-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-hydroxy-3-methylbutanoate

[(1aR,2R,3S,3aR,4R,5R,6R,7aS)-6-[(2S,3R,4R,5S)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-formyloxy-3-(furan-3-yl)-3a-methyl-2-(2-methylbutanoyloxy)-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-hydroxy-3-methylbutanoate (PubChem CID 15886238) has the molecular formula C42H56O17 and a molecular weight of 832.89 g/mol. Its IUPAC name is [(1aR,2R,3S,3aR,4R,5R,6R,7aS)-6-[(2S,3R,4R,5S)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-formyloxy-3-(furan-3-yl)-3a-methyl-2-(2-methylbutanoyloxy)-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-hydroxy-3-methylbutanoate.

Molecular Properties

• Compound Name: [(1aR,2R,3S,3aR,4R,5R,6R,7aS)-6-[(2S,3R,4R,5S)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-formyloxy-3-(furan-3-yl)-3a-methyl-2-(2-methylbutanoyloxy)-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-hydroxy-3-methylbutanoate
• PubChem CID: 15886238
• Molecular Formula: C42H56O17
• Molecular Weight: 832.89 g/mol
• Exact Mass: 832.35
• IUPAC Name: [(1aR,2R,3S,3aR,4R,5R,6R,7aS)-6-[(2S,3R,4R,5S)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-formyloxy-3-(furan-3-yl)-3a-methyl-2-(2-methylbutanoyloxy)-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-hydroxy-3-methylbutanoate
• SMILES: C=C1[C@@H]([C@@]2(C)[C@@H](OC(C)=O)CC(=O)O[C@](C)(COC(C)=O)[C@@H]2CC(=O)OC)[C@@H](OC=O)[C@H](OC(=O)C(O)C(C)C)[C@@]2(C)[C@H](c3ccoc3)[C@@H](OC(=O)C(C)CC)[C@H]3O[C@]132
• InChI: InChI=1S/C42H56O17/c1-12-21(4)37(49)56-34-31(25-13-14-52-17-25)41(10)35(57-38(50)32(48)20(2)3)33(54-19-43)30(22(5)42(41)36(34)59-42)40(9)26(15-28(46)51-11)39(8,18-53-23(6)44)58-29(47)16-27(40)55-24(7)45/h13-14,17,19-21,26-27,30-36,48H,5,12,15-16,18H2,1-4,6-11H3/t21?,26-,27-,30+,31+,32?,33+,34+,35-,36+,39+,40+,41+,42+/m0/s1
• InChIKey: DGOPTIYZRWMIGG-GFZBJMNMSA-N
• XLogP: 3.52
• TPSA: 230.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.89
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1aR,2R,3S,3aR,4R,5R,6R,7aS)-6-[(2S,3R,4R,5S)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-formyloxy-3-(furan-3-yl)-3a-methyl-2-(2-methylbutanoyloxy)-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-hydroxy-3-methylbutanoate?

The IUPAC name of [(1aR,2R,3S,3aR,4R,5R,6R,7aS)-6-[(2S,3R,4R,5S)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-formyloxy-3-(furan-3-yl)-3a-methyl-2-(2-methylbutanoyloxy)-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-hydroxy-3-methylbutanoate (CID 15886238) is [(1aR,2R,3S,3aR,4R,5R,6R,7aS)-6-[(2S,3R,4R,5S)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-formyloxy-3-(furan-3-yl)-3a-methyl-2-(2-methylbutanoyloxy)-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-hydroxy-3-methylbutanoate.

What is the SMILES notation for [(1aR,2R,3S,3aR,4R,5R,6R,7aS)-6-[(2S,3R,4R,5S)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-formyloxy-3-(furan-3-yl)-3a-methyl-2-(2-methylbutanoyloxy)-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-hydroxy-3-methylbutanoate?

The canonical SMILES for [(1aR,2R,3S,3aR,4R,5R,6R,7aS)-6-[(2S,3R,4R,5S)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-formyloxy-3-(furan-3-yl)-3a-methyl-2-(2-methylbutanoyloxy)-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-hydroxy-3-methylbutanoate is C=C1[C@@H]([C@@]2(C)[C@@H](OC(C)=O)CC(=O)O[C@](C)(COC(C)=O)[C@@H]2CC(=O)OC)[C@@H](OC=O)[C@H](OC(=O)C(O)C(C)C)[C@@]2(C)[C@H](c3ccoc3)[C@@H](OC(=O)C(C)CC)[C@H]3O[C@]132.

What is the InChIKey of [(1aR,2R,3S,3aR,4R,5R,6R,7aS)-6-[(2S,3R,4R,5S)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-formyloxy-3-(furan-3-yl)-3a-methyl-2-(2-methylbutanoyloxy)-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-hydroxy-3-methylbutanoate?

The InChIKey is DGOPTIYZRWMIGG-GFZBJMNMSA-N. The full InChI is InChI=1S/C42H56O17/c1-12-21(4)37(49)56-34-31(25-13-14-52-17-25)41(10)35(57-38(50)32(48)20(2)3)33(54-19-43)30(22(5)42(41)36(34)59-42)40(9)26(15-28(46)51-11)39(8,18-53-23(6)44)58-29(47)16-27(40)55-24(7)45/h13-14,17,19-21,26-27,30-36,48H,5,12,15-16,18H2,1-4,6-11H3/t21?,26-,27-,30+,31+,32?,33+,34+,35-,36+,39+,40+,41+,42+/m0/s1.

What are the key properties of [(1aR,2R,3S,3aR,4R,5R,6R,7aS)-6-[(2S,3R,4R,5S)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-formyloxy-3-(furan-3-yl)-3a-methyl-2-(2-methylbutanoyloxy)-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-hydroxy-3-methylbutanoate?

[(1aR,2R,3S,3aR,4R,5R,6R,7aS)-6-[(2S,3R,4R,5S)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-formyloxy-3-(furan-3-yl)-3a-methyl-2-(2-methylbutanoyloxy)-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-hydroxy-3-methylbutanoate has a molecular weight of 832.89 g/mol, XLogP of 3.52, 15 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1aR,2R,3S,3aR,4R,5R,6R,7aS)-6-[(2S,3R,4R,5S)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-formyloxy-3-(furan-3-yl)-3a-methyl-2-(2-methylbutanoyloxy)-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-hydroxy-3-methylbutanoate is sourced from PubChem (CID 15886238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).