[(2E,5S,6S,7R,8Z)-6,8-dimethyl-1-(trifluoromethylsulfonyloxy)-7,10-bis[tri(propan-2-yl)silyloxy]deca-2,8-dien-5-yl] 1-azidocyclopropane-1-carboxylate

C35H64F3N3O7SSi2 — CID 101463177

IUPAC[(2E,5S,6S,7R,8Z)-6,8-dimethyl-1-(trifluoromethylsulfonyloxy)-7,10-bis[tri(propan-2-yl)silyloxy]deca-2,8-dien-5-yl] 1-azidocyclopropane-1-carboxylate
SMILESC/C(=C/CO[Si](C(C)C)(C(C)C)C(C)C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)[C@H](C/C=C/COS(=O)(=O)C(F)(F)F)OC(=O)C1(N=[N+]=[N-])CC1
InChIInChI=1S/C35H64F3N3O7SSi2/c1-23(2)50(24(3)4,25(5)6)46-22-18-29(13)32(48-51(26(7)8,27(9)10)28(11)12)30(14)31(47-33(42)34(19-20-34)40-41-39)17-15-16-21-45-49(43,44)35(36,37)38/h15-16,18,23-28,30-32H,17,19-22H2,1-14H3/b16-15+,29-18-/t30-,31-,32-/m0/s1
InChIKeyXLRYJCQLYNXSEL-WQXDZPHCSA-N
MW784.14 g/mol
LogP10.89
Rot. Bonds22

About [(2E,5S,6S,7R,8Z)-6,8-dimethyl-1-(trifluoromethylsulfonyloxy)-7,10-bis[tri(propan-2-yl)silyloxy]deca-2,8-dien-5-yl] 1-azidocyclopropane-1-carboxylate

[(2E,5S,6S,7R,8Z)-6,8-dimethyl-1-(trifluoromethylsulfonyloxy)-7,10-bis[tri(propan-2-yl)silyloxy]deca-2,8-dien-5-yl] 1-azidocyclopropane-1-carboxylate (PubChem CID 101463177) has the molecular formula C35H64F3N3O7SSi2 and a molecular weight of 784.14 g/mol. Its IUPAC name is [(2E,5S,6S,7R,8Z)-6,8-dimethyl-1-(trifluoromethylsulfonyloxy)-7,10-bis[tri(propan-2-yl)silyloxy]deca-2,8-dien-5-yl] 1-azidocyclopropane-1-carboxylate.

Molecular Properties

Compound Name[(2E,5S,6S,7R,8Z)-6,8-dimethyl-1-(trifluoromethylsulfonyloxy)-7,10-bis[tri(propan-2-yl)silyloxy]deca-2,8-dien-5-yl] 1-azidocyclopropane-1-carboxylate
PubChem CID101463177
Molecular FormulaC35H64F3N3O7SSi2
Molecular Weight784.14 g/mol
Exact Mass783.40
IUPAC Name[(2E,5S,6S,7R,8Z)-6,8-dimethyl-1-(trifluoromethylsulfonyloxy)-7,10-bis[tri(propan-2-yl)silyloxy]deca-2,8-dien-5-yl] 1-azidocyclopropane-1-carboxylate
SMILESC/C(=C/CO[Si](C(C)C)(C(C)C)C(C)C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)[C@H](C/C=C/COS(=O)(=O)C(F)(F)F)OC(=O)C1(N=[N+]=[N-])CC1
InChIInChI=1S/C35H64F3N3O7SSi2/c1-23(2)50(24(3)4,25(5)6)46-22-18-29(13)32(48-51(26(7)8,27(9)10)28(11)12)30(14)31(47-33(42)34(19-20-34)40-41-39)17-15-16-21-45-49(43,44)35(36,37)38/h15-16,18,23-28,30-32H,17,19-22H2,1-14H3/b16-15+,29-18-/t30-,31-,32-/m0/s1
InChIKeyXLRYJCQLYNXSEL-WQXDZPHCSA-N
XLogP10.89
TPSA136.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.14
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E,5S,6S,7R,8Z)-6,8-dimethyl-1-(trifluoromethylsulfonyloxy)-7,10-bis[tri(propan-2-yl)silyloxy]deca-2,8-dien-5-yl] 1-azidocyclopropane-1-carboxylate?
The IUPAC name of [(2E,5S,6S,7R,8Z)-6,8-dimethyl-1-(trifluoromethylsulfonyloxy)-7,10-bis[tri(propan-2-yl)silyloxy]deca-2,8-dien-5-yl] 1-azidocyclopropane-1-carboxylate (CID 101463177) is [(2E,5S,6S,7R,8Z)-6,8-dimethyl-1-(trifluoromethylsulfonyloxy)-7,10-bis[tri(propan-2-yl)silyloxy]deca-2,8-dien-5-yl] 1-azidocyclopropane-1-carboxylate.
What is the SMILES notation for [(2E,5S,6S,7R,8Z)-6,8-dimethyl-1-(trifluoromethylsulfonyloxy)-7,10-bis[tri(propan-2-yl)silyloxy]deca-2,8-dien-5-yl] 1-azidocyclopropane-1-carboxylate?
The canonical SMILES for [(2E,5S,6S,7R,8Z)-6,8-dimethyl-1-(trifluoromethylsulfonyloxy)-7,10-bis[tri(propan-2-yl)silyloxy]deca-2,8-dien-5-yl] 1-azidocyclopropane-1-carboxylate is C/C(=C/CO[Si](C(C)C)(C(C)C)C(C)C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)[C@H](C/C=C/COS(=O)(=O)C(F)(F)F)OC(=O)C1(N=[N+]=[N-])CC1.
What is the InChIKey of [(2E,5S,6S,7R,8Z)-6,8-dimethyl-1-(trifluoromethylsulfonyloxy)-7,10-bis[tri(propan-2-yl)silyloxy]deca-2,8-dien-5-yl] 1-azidocyclopropane-1-carboxylate?
The InChIKey is XLRYJCQLYNXSEL-WQXDZPHCSA-N. The full InChI is InChI=1S/C35H64F3N3O7SSi2/c1-23(2)50(24(3)4,25(5)6)46-22-18-29(13)32(48-51(26(7)8,27(9)10)28(11)12)30(14)31(47-33(42)34(19-20-34)40-41-39)17-15-16-21-45-49(43,44)35(36,37)38/h15-16,18,23-28,30-32H,17,19-22H2,1-14H3/b16-15+,29-18-/t30-,31-,32-/m0/s1.
What are the key properties of [(2E,5S,6S,7R,8Z)-6,8-dimethyl-1-(trifluoromethylsulfonyloxy)-7,10-bis[tri(propan-2-yl)silyloxy]deca-2,8-dien-5-yl] 1-azidocyclopropane-1-carboxylate?
[(2E,5S,6S,7R,8Z)-6,8-dimethyl-1-(trifluoromethylsulfonyloxy)-7,10-bis[tri(propan-2-yl)silyloxy]deca-2,8-dien-5-yl] 1-azidocyclopropane-1-carboxylate has a molecular weight of 784.14 g/mol, XLogP of 10.89, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,5S,6S,7R,8Z)-6,8-dimethyl-1-(trifluoromethylsulfonyloxy)-7,10-bis[tri(propan-2-yl)silyloxy]deca-2,8-dien-5-yl] 1-azidocyclopropane-1-carboxylate is sourced from PubChem (CID 101463177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).