[(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] (2E)-hepta-2,6-dienoate;[(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate;(7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-oxacyclotetradeca-7,12-dien-2-one;(3E,7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one

C82H140O14Si2 — CID 159856374

IUPAC[(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] (2E)-hepta-2,6-dienoate;[(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate;(7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-oxacyclotetradeca-7,12-dien-2-one;(3E,7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one
SMILESC=CCC/C=C/C(=O)OC/C(C)=C\[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C=C)OC.C=CCCCCC(=O)OC/C(C)=C\[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C=C)OC.CO[C@H]1/C=C/CC/C=C/C(=O)OC/C(C)=C\[C@@H](C)[C@@H]1C.CO[C@H]1/C=C/CCCCC(=O)OC/C(C)=C\[C@@H](C)[C@@H]1C
InChIInChI=1S/C24H44O4Si.C24H42O4Si.C17H28O3.C17H26O3/c2*1-11-13-14-15-16-22(25)27-18-19(3)17-20(4)23(21(12-2)26-8)28-29(9,10)24(5,6)7;2*1-13-11-14(2)15(3)16(19-4)9-7-5-6-8-10-17(18)20-12-13/h11-12,17,20-21,23H,1-2,13-16,18H2,3-10H3;11-12,15-17,20-21,23H,1-2,13-14,18H2,3-10H3;7,9,11,14-16H,5-6,8,10,12H2,1-4H3;7-11,14-16H,5-6,12H2,1-4H3/b19-17-;16-15+,19-17-;9-7+,13-11-;9-7+,10-8+,13-11-/t2*20-,21+,23+;2*14-,15+,16+/m1111/s1
InChIKeyNQOVUBZYYSLUHZ-KHKQESNASA-N
MW1406.18 g/mol
LogP20.24
Rot. Bonds29

About [(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] (2E)-hepta-2,6-dienoate;[(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate;(7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-oxacyclotetradeca-7,12-dien-2-one;(3E,7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one

[(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] (2E)-hepta-2,6-dienoate;[(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate;(7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-oxacyclotetradeca-7,12-dien-2-one;(3E,7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one (PubChem CID 159856374) has the molecular formula C82H140O14Si2 and a molecular weight of 1406.18 g/mol. Its IUPAC name is [(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] (2E)-hepta-2,6-dienoate;[(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate;(7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-oxacyclotetradeca-7,12-dien-2-one;(3E,7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one.

Molecular Properties

Compound Name[(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] (2E)-hepta-2,6-dienoate;[(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate;(7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-oxacyclotetradeca-7,12-dien-2-one;(3E,7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one
PubChem CID159856374
Molecular FormulaC82H140O14Si2
Molecular Weight1406.18 g/mol
Exact Mass1404.98
IUPAC Name[(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] (2E)-hepta-2,6-dienoate;[(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate;(7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-oxacyclotetradeca-7,12-dien-2-one;(3E,7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one
SMILESC=CCC/C=C/C(=O)OC/C(C)=C\[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C=C)OC.C=CCCCCC(=O)OC/C(C)=C\[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C=C)OC.CO[C@H]1/C=C/CC/C=C/C(=O)OC/C(C)=C\[C@@H](C)[C@@H]1C.CO[C@H]1/C=C/CCCCC(=O)OC/C(C)=C\[C@@H](C)[C@@H]1C
InChIInChI=1S/C24H44O4Si.C24H42O4Si.C17H28O3.C17H26O3/c2*1-11-13-14-15-16-22(25)27-18-19(3)17-20(4)23(21(12-2)26-8)28-29(9,10)24(5,6)7;2*1-13-11-14(2)15(3)16(19-4)9-7-5-6-8-10-17(18)20-12-13/h11-12,17,20-21,23H,1-2,13-16,18H2,3-10H3;11-12,15-17,20-21,23H,1-2,13-14,18H2,3-10H3;7,9,11,14-16H,5-6,8,10,12H2,1-4H3;7-11,14-16H,5-6,12H2,1-4H3/b19-17-;16-15+,19-17-;9-7+,13-11-;9-7+,10-8+,13-11-/t2*20-,21+,23+;2*14-,15+,16+/m1111/s1
InChIKeyNQOVUBZYYSLUHZ-KHKQESNASA-N
XLogP20.24
TPSA160.58 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001406.18
LogP ≤ 520.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] (2E)-hepta-2,6-dienoate;[(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate;(7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-oxacyclotetradeca-7,12-dien-2-one;(3E,7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] (2E)-hepta-2,6-dienoate;[(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate;(7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-oxacyclotetradeca-7,12-dien-2-one;(3E,7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one?
The IUPAC name of [(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] (2E)-hepta-2,6-dienoate;[(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate;(7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-oxacyclotetradeca-7,12-dien-2-one;(3E,7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one (CID 159856374) is [(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] (2E)-hepta-2,6-dienoate;[(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate;(7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-oxacyclotetradeca-7,12-dien-2-one;(3E,7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one.
What is the SMILES notation for [(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] (2E)-hepta-2,6-dienoate;[(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate;(7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-oxacyclotetradeca-7,12-dien-2-one;(3E,7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one?
The canonical SMILES for [(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] (2E)-hepta-2,6-dienoate;[(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate;(7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-oxacyclotetradeca-7,12-dien-2-one;(3E,7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one is C=CCC/C=C/C(=O)OC/C(C)=C\[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C=C)OC.C=CCCCCC(=O)OC/C(C)=C\[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C=C)OC.CO[C@H]1/C=C/CC/C=C/C(=O)OC/C(C)=C\[C@@H](C)[C@@H]1C.CO[C@H]1/C=C/CCCCC(=O)OC/C(C)=C\[C@@H](C)[C@@H]1C.
What is the InChIKey of [(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] (2E)-hepta-2,6-dienoate;[(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate;(7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-oxacyclotetradeca-7,12-dien-2-one;(3E,7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one?
The InChIKey is NQOVUBZYYSLUHZ-KHKQESNASA-N. The full InChI is InChI=1S/C24H44O4Si.C24H42O4Si.C17H28O3.C17H26O3/c2*1-11-13-14-15-16-22(25)27-18-19(3)17-20(4)23(21(12-2)26-8)28-29(9,10)24(5,6)7;2*1-13-11-14(2)15(3)16(19-4)9-7-5-6-8-10-17(18)20-12-13/h11-12,17,20-21,23H,1-2,13-16,18H2,3-10H3;11-12,15-17,20-21,23H,1-2,13-14,18H2,3-10H3;7,9,11,14-16H,5-6,8,10,12H2,1-4H3;7-11,14-16H,5-6,12H2,1-4H3/b19-17-;16-15+,19-17-;9-7+,13-11-;9-7+,10-8+,13-11-/t2*20-,21+,23+;2*14-,15+,16+/m1111/s1.
What are the key properties of [(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] (2E)-hepta-2,6-dienoate;[(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate;(7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-oxacyclotetradeca-7,12-dien-2-one;(3E,7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one?
[(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] (2E)-hepta-2,6-dienoate;[(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate;(7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-oxacyclotetradeca-7,12-dien-2-one;(3E,7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one has a molecular weight of 1406.18 g/mol, XLogP of 20.24, 29 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] (2E)-hepta-2,6-dienoate;[(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate;(7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-oxacyclotetradeca-7,12-dien-2-one;(3E,7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one is sourced from PubChem (CID 159856374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).