[(1R,2R,3aS,5R,6E,10R,11S,13R,13aS)-1,2,11,13-tetraacetyloxy-3a-(acetyloxymethyl)-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] (Z)-2-methylbut-2-enoate

C36H48O14 — CID 162917029

About [(1R,2R,3aS,5R,6E,10R,11S,13R,13aS)-1,2,11,13-tetraacetyloxy-3a-(acetyloxymethyl)-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] (Z)-2-methylbut-2-enoate

[(1R,2R,3aS,5R,6E,10R,11S,13R,13aS)-1,2,11,13-tetraacetyloxy-3a-(acetyloxymethyl)-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] (Z)-2-methylbut-2-enoate (PubChem CID 162917029) has the molecular formula C36H48O14 and a molecular weight of 704.77 g/mol. Its IUPAC name is [(1R,2R,3aS,5R,6E,10R,11S,13R,13aS)-1,2,11,13-tetraacetyloxy-3a-(acetyloxymethyl)-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(1R,2R,3aS,5R,6E,10R,11S,13R,13aS)-1,2,11,13-tetraacetyloxy-3a-(acetyloxymethyl)-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] (Z)-2-methylbut-2-enoate
• PubChem CID: 162917029
• Molecular Formula: C36H48O14
• Molecular Weight: 704.77 g/mol
• Exact Mass: 704.30
• IUPAC Name: [(1R,2R,3aS,5R,6E,10R,11S,13R,13aS)-1,2,11,13-tetraacetyloxy-3a-(acetyloxymethyl)-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] (Z)-2-methylbut-2-enoate
• SMILES: C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@](C)(OC(C)=O)C[C@]2(COC(C)=O)C(=O)[C@H](C)/C=C/C(C)(C)C(=O)[C@H](OC(=O)/C(C)=C\C)[C@H]1OC(C)=O
• InChI: InChI=1S/C36H48O14/c1-13-18(2)33(44)49-29-28(47-23(7)39)20(4)27(46-22(6)38)26-32(48-24(8)40)35(12,50-25(9)41)16-36(26,17-45-21(5)37)30(42)19(3)14-15-34(10,11)31(29)43/h13-15,19,26-29,32H,4,16-17H2,1-3,5-12H3/b15-14+,18-13-/t19-,26+,27+,28+,29-,32-,35-,36-/m1/s1
• InChIKey: PEBOHXYDOMOPHC-LJBZXZFHSA-N
• XLogP: 3.48
• TPSA: 191.94 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.77
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3aS,5R,6E,10R,11S,13R,13aS)-1,2,11,13-tetraacetyloxy-3a-(acetyloxymethyl)-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] (Z)-2-methylbut-2-enoate?

The IUPAC name of [(1R,2R,3aS,5R,6E,10R,11S,13R,13aS)-1,2,11,13-tetraacetyloxy-3a-(acetyloxymethyl)-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] (Z)-2-methylbut-2-enoate (CID 162917029) is [(1R,2R,3aS,5R,6E,10R,11S,13R,13aS)-1,2,11,13-tetraacetyloxy-3a-(acetyloxymethyl)-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] (Z)-2-methylbut-2-enoate.

What is the SMILES notation for [(1R,2R,3aS,5R,6E,10R,11S,13R,13aS)-1,2,11,13-tetraacetyloxy-3a-(acetyloxymethyl)-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] (Z)-2-methylbut-2-enoate?

The canonical SMILES for [(1R,2R,3aS,5R,6E,10R,11S,13R,13aS)-1,2,11,13-tetraacetyloxy-3a-(acetyloxymethyl)-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] (Z)-2-methylbut-2-enoate is C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@](C)(OC(C)=O)C[C@]2(COC(C)=O)C(=O)[C@H](C)/C=C/C(C)(C)C(=O)[C@H](OC(=O)/C(C)=C\C)[C@H]1OC(C)=O.

What is the InChIKey of [(1R,2R,3aS,5R,6E,10R,11S,13R,13aS)-1,2,11,13-tetraacetyloxy-3a-(acetyloxymethyl)-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] (Z)-2-methylbut-2-enoate?

The InChIKey is PEBOHXYDOMOPHC-LJBZXZFHSA-N. The full InChI is InChI=1S/C36H48O14/c1-13-18(2)33(44)49-29-28(47-23(7)39)20(4)27(46-22(6)38)26-32(48-24(8)40)35(12,50-25(9)41)16-36(26,17-45-21(5)37)30(42)19(3)14-15-34(10,11)31(29)43/h13-15,19,26-29,32H,4,16-17H2,1-3,5-12H3/b15-14+,18-13-/t19-,26+,27+,28+,29-,32-,35-,36-/m1/s1.

What are the key properties of [(1R,2R,3aS,5R,6E,10R,11S,13R,13aS)-1,2,11,13-tetraacetyloxy-3a-(acetyloxymethyl)-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] (Z)-2-methylbut-2-enoate?

[(1R,2R,3aS,5R,6E,10R,11S,13R,13aS)-1,2,11,13-tetraacetyloxy-3a-(acetyloxymethyl)-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 704.77 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3aS,5R,6E,10R,11S,13R,13aS)-1,2,11,13-tetraacetyloxy-3a-(acetyloxymethyl)-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162917029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).