[(1S,4aS,6S,7aS)-6-acetyloxyspiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-methyl-5-(3-methylbutanoyloxy)pentanoate;[(1S,6S,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-acetyloxy-3-methylbutanoate;[(1S,6S,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylbutanoate

C68H94O26 — CID 3061158

About [(1S,4aS,6S,7aS)-6-acetyloxyspiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-methyl-5-(3-methylbutanoyloxy)pentanoate;[(1S,6S,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-acetyloxy-3-methylbutanoate;[(1S,6S,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylbutanoate

[(1S,4aS,6S,7aS)-6-acetyloxyspiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-methyl-5-(3-methylbutanoyloxy)pentanoate;[(1S,6S,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-acetyloxy-3-methylbutanoate;[(1S,6S,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylbutanoate (PubChem CID 3061158) has the molecular formula C68H94O26 and a molecular weight of 1327.47 g/mol. Its IUPAC name is [(1S,4aS,6S,7aS)-6-acetyloxyspiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-methyl-5-(3-methylbutanoyloxy)pentanoate;[(1S,6S,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-acetyloxy-3-methylbutanoate;[(1S,6S,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylbutanoate.

Molecular Properties

• Compound Name: [(1S,4aS,6S,7aS)-6-acetyloxyspiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-methyl-5-(3-methylbutanoyloxy)pentanoate;[(1S,6S,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-acetyloxy-3-methylbutanoate;[(1S,6S,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylbutanoate
• PubChem CID: 3061158
• Molecular Formula: C68H94O26
• Molecular Weight: 1327.47 g/mol
• Exact Mass: 1326.60
• IUPAC Name: [(1S,4aS,6S,7aS)-6-acetyloxyspiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-methyl-5-(3-methylbutanoyloxy)pentanoate;[(1S,6S,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-acetyloxy-3-methylbutanoate;[(1S,6S,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylbutanoate
• SMILES: CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@H]2C1=C[C@H](OC(=O)CC(C)(C)OC(C)=O)C21CO1.CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@H]2C1=C[C@H](OC(=O)CC(C)C)C21CO1.CC(=O)O[C@H]1C[C@H]2C=CO[C@@H](OC(=O)CC(C)CCOC(=O)CC(C)C)[C@@H]2C12CO2
• InChI: InChI=1S/C24H32O10.C22H30O8.C22H32O8/c1-13(2)7-19(27)33-22-21-17(16(11-30-22)10-29-14(3)25)8-18(24(21)12-31-24)32-20(28)9-23(5,6)34-15(4)26;1-12(2)6-18(24)29-17-8-16-15(9-26-14(5)23)10-27-21(20(16)22(17)11-28-22)30-19(25)7-13(3)4;1-13(2)9-18(24)26-7-5-14(3)10-19(25)30-21-20-16(6-8-27-21)11-17(29-15(4)23)22(20)12-28-22/h8,11,13,18,21-22H,7,9-10,12H2,1-6H3;8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3;6,8,13-14,16-17,20-21H,5,7,9-12H2,1-4H3/t18-,21+,22-,24?;17-,20+,21-,22?;14?,16-,17+,20-,21+,22?/m001/s1
• InChIKey: WWBZOOZYVCLEHC-JXDKOEASSA-N
• XLogP: 7.75
• TPSA: 328.28 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 26
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1327.47
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4aS,6S,7aS)-6-acetyloxyspiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-methyl-5-(3-methylbutanoyloxy)pentanoate;[(1S,6S,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-acetyloxy-3-methylbutanoate;[(1S,6S,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylbutanoate?

The IUPAC name of [(1S,4aS,6S,7aS)-6-acetyloxyspiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-methyl-5-(3-methylbutanoyloxy)pentanoate;[(1S,6S,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-acetyloxy-3-methylbutanoate;[(1S,6S,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylbutanoate (CID 3061158) is [(1S,4aS,6S,7aS)-6-acetyloxyspiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-methyl-5-(3-methylbutanoyloxy)pentanoate;[(1S,6S,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-acetyloxy-3-methylbutanoate;[(1S,6S,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylbutanoate.

What is the SMILES notation for [(1S,4aS,6S,7aS)-6-acetyloxyspiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-methyl-5-(3-methylbutanoyloxy)pentanoate;[(1S,6S,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-acetyloxy-3-methylbutanoate;[(1S,6S,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylbutanoate?

The canonical SMILES for [(1S,4aS,6S,7aS)-6-acetyloxyspiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-methyl-5-(3-methylbutanoyloxy)pentanoate;[(1S,6S,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-acetyloxy-3-methylbutanoate;[(1S,6S,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylbutanoate is CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@H]2C1=C[C@H](OC(=O)CC(C)(C)OC(C)=O)C21CO1.CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@H]2C1=C[C@H](OC(=O)CC(C)C)C21CO1.CC(=O)O[C@H]1C[C@H]2C=CO[C@@H](OC(=O)CC(C)CCOC(=O)CC(C)C)[C@@H]2C12CO2.

What is the InChIKey of [(1S,4aS,6S,7aS)-6-acetyloxyspiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-methyl-5-(3-methylbutanoyloxy)pentanoate;[(1S,6S,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-acetyloxy-3-methylbutanoate;[(1S,6S,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylbutanoate?

The InChIKey is WWBZOOZYVCLEHC-JXDKOEASSA-N. The full InChI is InChI=1S/C24H32O10.C22H30O8.C22H32O8/c1-13(2)7-19(27)33-22-21-17(16(11-30-22)10-29-14(3)25)8-18(24(21)12-31-24)32-20(28)9-23(5,6)34-15(4)26;1-12(2)6-18(24)29-17-8-16-15(9-26-14(5)23)10-27-21(20(16)22(17)11-28-22)30-19(25)7-13(3)4;1-13(2)9-18(24)26-7-5-14(3)10-19(25)30-21-20-16(6-8-27-21)11-17(29-15(4)23)22(20)12-28-22/h8,11,13,18,21-22H,7,9-10,12H2,1-6H3;8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3;6,8,13-14,16-17,20-21H,5,7,9-12H2,1-4H3/t18-,21+,22-,24?;17-,20+,21-,22?;14?,16-,17+,20-,21+,22?/m001/s1.

What are the key properties of [(1S,4aS,6S,7aS)-6-acetyloxyspiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-methyl-5-(3-methylbutanoyloxy)pentanoate;[(1S,6S,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-acetyloxy-3-methylbutanoate;[(1S,6S,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylbutanoate?

[(1S,4aS,6S,7aS)-6-acetyloxyspiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-methyl-5-(3-methylbutanoyloxy)pentanoate;[(1S,6S,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-acetyloxy-3-methylbutanoate;[(1S,6S,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylbutanoate has a molecular weight of 1327.47 g/mol, XLogP of 7.75, 26 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4aS,6S,7aS)-6-acetyloxyspiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-methyl-5-(3-methylbutanoyloxy)pentanoate;[(1S,6S,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-acetyloxy-3-methylbutanoate;[(1S,6S,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylbutanoate is sourced from PubChem (CID 3061158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).