methyl 2-[(1R,2S)-2-[(1aR,3S,3aR,5S,6R,7aS)-4,5-diacetyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate

C31H38O9 — CID 6326189

About methyl 2-[(1R,2S)-2-[(1aR,3S,3aR,5S,6R,7aS)-4,5-diacetyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate

methyl 2-[(1R,2S)-2-[(1aR,3S,3aR,5S,6R,7aS)-4,5-diacetyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate (PubChem CID 6326189) has the molecular formula C31H38O9 and a molecular weight of 554.64 g/mol. Its IUPAC name is methyl 2-[(1R,2S)-2-[(1aR,3S,3aR,5S,6R,7aS)-4,5-diacetyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1R,2S)-2-[(1aR,3S,3aR,5S,6R,7aS)-4,5-diacetyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate
• PubChem CID: 6326189
• Molecular Formula: C31H38O9
• Molecular Weight: 554.64 g/mol
• Exact Mass: 554.25
• IUPAC Name: methyl 2-[(1R,2S)-2-[(1aR,3S,3aR,5S,6R,7aS)-4,5-diacetyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate
• 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(OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]132
• InChI: InChI=1S/C31H38O9/c1-16-25(29(6)11-9-22(34)28(4,5)21(29)14-24(35)36-8)26(38-17(2)32)27(39-18(3)33)30(7)20(19-10-12-37-15-19)13-23-31(16,30)40-23/h9-12,15,20-21,23,25-27H,1,13-14H2,2-8H3/t20-,21-,23+,25+,26-,27?,29-,30+,31+/m0/s1
• InChIKey: RRBQYKQIAKFGIS-JKQJKAGTSA-N
• XLogP: 4.31
• TPSA: 121.64 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.64
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 methyl 2-[(1R,2S)-2-[(1aR,3S,3aR,5S,6R,7aS)-4,5-diacetyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate?

The IUPAC name of methyl 2-[(1R,2S)-2-[(1aR,3S,3aR,5S,6R,7aS)-4,5-diacetyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate (CID 6326189) is methyl 2-[(1R,2S)-2-[(1aR,3S,3aR,5S,6R,7aS)-4,5-diacetyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate.

What is the SMILES notation for methyl 2-[(1R,2S)-2-[(1aR,3S,3aR,5S,6R,7aS)-4,5-diacetyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate?

The canonical SMILES for methyl 2-[(1R,2S)-2-[(1aR,3S,3aR,5S,6R,7aS)-4,5-diacetyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate 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(OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]132.

What is the InChIKey of methyl 2-[(1R,2S)-2-[(1aR,3S,3aR,5S,6R,7aS)-4,5-diacetyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate?

The InChIKey is RRBQYKQIAKFGIS-JKQJKAGTSA-N. The full InChI is InChI=1S/C31H38O9/c1-16-25(29(6)11-9-22(34)28(4,5)21(29)14-24(35)36-8)26(38-17(2)32)27(39-18(3)33)30(7)20(19-10-12-37-15-19)13-23-31(16,30)40-23/h9-12,15,20-21,23,25-27H,1,13-14H2,2-8H3/t20-,21-,23+,25+,26-,27?,29-,30+,31+/m0/s1.

What are the key properties of methyl 2-[(1R,2S)-2-[(1aR,3S,3aR,5S,6R,7aS)-4,5-diacetyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate?

methyl 2-[(1R,2S)-2-[(1aR,3S,3aR,5S,6R,7aS)-4,5-diacetyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate has a molecular weight of 554.64 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R,2S)-2-[(1aR,3S,3aR,5S,6R,7aS)-4,5-diacetyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate is sourced from PubChem (CID 6326189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).