[(2'R,3aR,4S,5'S,9'S,9aS,9bR,10'S,11'R)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] (Z)-2-methylbut-2-enoate

C35H40O8 — CID 10054111

About [(2'R,3aR,4S,5'S,9'S,9aS,9bR,10'S,11'R)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] (Z)-2-methylbut-2-enoate

[(2'R,3aR,4S,5'S,9'S,9aS,9bR,10'S,11'R)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] (Z)-2-methylbut-2-enoate (PubChem CID 10054111) has the molecular formula C35H40O8 and a molecular weight of 588.70 g/mol. Its IUPAC name is [(2'R,3aR,4S,5'S,9'S,9aS,9bR,10'S,11'R)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(2'R,3aR,4S,5'S,9'S,9aS,9bR,10'S,11'R)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] (Z)-2-methylbut-2-enoate
• PubChem CID: 10054111
• Molecular Formula: C35H40O8
• Molecular Weight: 588.70 g/mol
• Exact Mass: 588.27
• IUPAC Name: [(2'R,3aR,4S,5'S,9'S,9aS,9bR,10'S,11'R)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] (Z)-2-methylbut-2-enoate
• SMILES: C=C1C(=O)O[C@@H]2[C@@H]3C4(C=C[C@@]3(C)C3(C4)C(=O)O[C@@H]4[C@H]5C(C)=CC(=O)C5=C(C)C[C@H](OC(=O)/C(C)=C\C)[C@H]43)[C@](C)(O)CC[C@@H]12
• InChI: InChI=1S/C35H40O8/c1-8-16(2)29(37)41-22-14-18(4)23-21(36)13-17(3)24(23)27-25(22)35(31(39)43-27)15-34-12-11-32(35,6)28(34)26-20(9-10-33(34,7)40)19(5)30(38)42-26/h8,11-13,20,22,24-28,40H,5,9-10,14-15H2,1-4,6-7H3/b16-8-/t20-,22-,24-,25+,26-,27+,28-,32+,33+,34?,35?/m0/s1
• InChIKey: LUINMJXRHOGJPY-WKKPRAQHSA-N
• XLogP: 4.48
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.70
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 [(2'R,3aR,4S,5'S,9'S,9aS,9bR,10'S,11'R)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] (Z)-2-methylbut-2-enoate?

The IUPAC name of [(2'R,3aR,4S,5'S,9'S,9aS,9bR,10'S,11'R)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] (Z)-2-methylbut-2-enoate (CID 10054111) is [(2'R,3aR,4S,5'S,9'S,9aS,9bR,10'S,11'R)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] (Z)-2-methylbut-2-enoate.

What is the SMILES notation for [(2'R,3aR,4S,5'S,9'S,9aS,9bR,10'S,11'R)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] (Z)-2-methylbut-2-enoate?

The canonical SMILES for [(2'R,3aR,4S,5'S,9'S,9aS,9bR,10'S,11'R)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] (Z)-2-methylbut-2-enoate is C=C1C(=O)O[C@@H]2[C@@H]3C4(C=C[C@@]3(C)C3(C4)C(=O)O[C@@H]4[C@H]5C(C)=CC(=O)C5=C(C)C[C@H](OC(=O)/C(C)=C\C)[C@H]43)[C@](C)(O)CC[C@@H]12.

What is the InChIKey of [(2'R,3aR,4S,5'S,9'S,9aS,9bR,10'S,11'R)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] (Z)-2-methylbut-2-enoate?

The InChIKey is LUINMJXRHOGJPY-WKKPRAQHSA-N. The full InChI is InChI=1S/C35H40O8/c1-8-16(2)29(37)41-22-14-18(4)23-21(36)13-17(3)24(23)27-25(22)35(31(39)43-27)15-34-12-11-32(35,6)28(34)26-20(9-10-33(34,7)40)19(5)30(38)42-26/h8,11-13,20,22,24-28,40H,5,9-10,14-15H2,1-4,6-7H3/b16-8-/t20-,22-,24-,25+,26-,27+,28-,32+,33+,34?,35?/m0/s1.

What are the key properties of [(2'R,3aR,4S,5'S,9'S,9aS,9bR,10'S,11'R)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] (Z)-2-methylbut-2-enoate?

[(2'R,3aR,4S,5'S,9'S,9aS,9bR,10'S,11'R)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 588.70 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2'R,3aR,4S,5'S,9'S,9aS,9bR,10'S,11'R)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 10054111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).