[(1aR,3R,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)-6-[(1S,6R)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-methylbutanoate

C34H44O11 — CID 24763740

About [(1aR,3R,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)-6-[(1S,6R)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-methylbutanoate

[(1aR,3R,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)-6-[(1S,6R)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-methylbutanoate (PubChem CID 24763740) has the molecular formula C34H44O11 and a molecular weight of 628.72 g/mol. Its IUPAC name is [(1aR,3R,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)-6-[(1S,6R)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-methylbutanoate.

Molecular Properties

• Compound Name: [(1aR,3R,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)-6-[(1S,6R)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-methylbutanoate
• PubChem CID: 24763740
• Molecular Formula: C34H44O11
• Molecular Weight: 628.72 g/mol
• Exact Mass: 628.29
• IUPAC Name: [(1aR,3R,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)-6-[(1S,6R)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-methylbutanoate
• SMILES: C=C1[C@@H]([C@@]2(C)C=CC(=O)C(C)(C)[C@@H]2CC(=O)OC)[C@@H](OC(C)=O)[C@H](OC(=O)C(C)CC)[C@@]2(C)[C@H](C3=CC(=O)OC3O)C[C@H]3O[C@]132
• InChI: InChI=1S/C34H44O11/c1-10-16(2)29(39)44-28-27(42-18(4)35)26(32(7)12-11-22(36)31(5,6)21(32)15-24(37)41-9)17(3)34-23(45-34)14-20(33(28,34)8)19-13-25(38)43-30(19)40/h11-13,16,20-21,23,26-28,30,40H,3,10,14-15H2,1-2,4-9H3/t16?,20-,21-,23+,26+,27+,28-,30?,32-,33+,34+/m0/s1
• InChIKey: PYCKPNAFYRNXSN-JFESAWECSA-N
• XLogP: 3.38
• TPSA: 155.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.72
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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,3R,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)-6-[(1S,6R)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-methylbutanoate?

The IUPAC name of [(1aR,3R,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)-6-[(1S,6R)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-methylbutanoate (CID 24763740) is [(1aR,3R,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)-6-[(1S,6R)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-methylbutanoate.

What is the SMILES notation for [(1aR,3R,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)-6-[(1S,6R)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-methylbutanoate?

The canonical SMILES for [(1aR,3R,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)-6-[(1S,6R)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-methylbutanoate is C=C1[C@@H]([C@@]2(C)C=CC(=O)C(C)(C)[C@@H]2CC(=O)OC)[C@@H](OC(C)=O)[C@H](OC(=O)C(C)CC)[C@@]2(C)[C@H](C3=CC(=O)OC3O)C[C@H]3O[C@]132.

What is the InChIKey of [(1aR,3R,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)-6-[(1S,6R)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-methylbutanoate?

The InChIKey is PYCKPNAFYRNXSN-JFESAWECSA-N. The full InChI is InChI=1S/C34H44O11/c1-10-16(2)29(39)44-28-27(42-18(4)35)26(32(7)12-11-22(36)31(5,6)21(32)15-24(37)41-9)17(3)34-23(45-34)14-20(33(28,34)8)19-13-25(38)43-30(19)40/h11-13,16,20-21,23,26-28,30,40H,3,10,14-15H2,1-2,4-9H3/t16?,20-,21-,23+,26+,27+,28-,30?,32-,33+,34+/m0/s1.

What are the key properties of [(1aR,3R,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)-6-[(1S,6R)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-methylbutanoate?

[(1aR,3R,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)-6-[(1S,6R)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-methylbutanoate has a molecular weight of 628.72 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1aR,3R,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(2-hydroxy-5-oxo-2H-furan-3-yl)-6-[(1S,6R)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-methylbutanoate is sourced from PubChem (CID 24763740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).