ethyl (E,4S,5S,6R,7R,8R,9R,10R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8-tetramethyl-10-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]undec-2-enoate

C42H86O7Si3 — CID 23729733

IUPACethyl (E,4S,5S,6R,7R,8R,9R,10R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8-tetramethyl-10-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]undec-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H]1OC(C)(C)OC[C@H]1C
InChIInChI=1S/C42H86O7Si3/c1-25-44-38(43)29(3)26-28(2)35(47-50(19,20)39(8,9)10)32(6)37(49-52(23,24)41(14,15)16)33(7)36(48-51(21,22)40(11,12)13)31(5)34-30(4)27-45-42(17,18)46-34/h26,28,30-37H,25,27H2,1-24H3/b29-26+/t28-,30+,31+,32+,33+,34+,35-,36+,37+/m0/s1
InChIKeyVVCVMHVKPWKLBM-AAIPXVEMSA-N
MW787.40 g/mol
LogP12.00
Rot. Bonds16

About ethyl (E,4S,5S,6R,7R,8R,9R,10R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8-tetramethyl-10-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]undec-2-enoate

ethyl (E,4S,5S,6R,7R,8R,9R,10R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8-tetramethyl-10-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]undec-2-enoate (PubChem CID 23729733) has the molecular formula C42H86O7Si3 and a molecular weight of 787.40 g/mol. Its IUPAC name is ethyl (E,4S,5S,6R,7R,8R,9R,10R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8-tetramethyl-10-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]undec-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S,5S,6R,7R,8R,9R,10R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8-tetramethyl-10-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]undec-2-enoate
PubChem CID23729733
Molecular FormulaC42H86O7Si3
Molecular Weight787.40 g/mol
Exact Mass786.57
IUPAC Nameethyl (E,4S,5S,6R,7R,8R,9R,10R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8-tetramethyl-10-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]undec-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H]1OC(C)(C)OC[C@H]1C
InChIInChI=1S/C42H86O7Si3/c1-25-44-38(43)29(3)26-28(2)35(47-50(19,20)39(8,9)10)32(6)37(49-52(23,24)41(14,15)16)33(7)36(48-51(21,22)40(11,12)13)31(5)34-30(4)27-45-42(17,18)46-34/h26,28,30-37H,25,27H2,1-24H3/b29-26+/t28-,30+,31+,32+,33+,34+,35-,36+,37+/m0/s1
InChIKeyVVCVMHVKPWKLBM-AAIPXVEMSA-N
XLogP12.00
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.40
LogP ≤ 512.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E,4S,5S,6R,7R,8R,9R,10R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8-tetramethyl-10-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]undec-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S,5S,6R,7R,8R,9R,10R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8-tetramethyl-10-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]undec-2-enoate?
The IUPAC name of ethyl (E,4S,5S,6R,7R,8R,9R,10R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8-tetramethyl-10-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]undec-2-enoate (CID 23729733) is ethyl (E,4S,5S,6R,7R,8R,9R,10R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8-tetramethyl-10-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]undec-2-enoate.
What is the SMILES notation for ethyl (E,4S,5S,6R,7R,8R,9R,10R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8-tetramethyl-10-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]undec-2-enoate?
The canonical SMILES for ethyl (E,4S,5S,6R,7R,8R,9R,10R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8-tetramethyl-10-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]undec-2-enoate is CCOC(=O)/C(C)=C/[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H]1OC(C)(C)OC[C@H]1C.
What is the InChIKey of ethyl (E,4S,5S,6R,7R,8R,9R,10R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8-tetramethyl-10-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]undec-2-enoate?
The InChIKey is VVCVMHVKPWKLBM-AAIPXVEMSA-N. The full InChI is InChI=1S/C42H86O7Si3/c1-25-44-38(43)29(3)26-28(2)35(47-50(19,20)39(8,9)10)32(6)37(49-52(23,24)41(14,15)16)33(7)36(48-51(21,22)40(11,12)13)31(5)34-30(4)27-45-42(17,18)46-34/h26,28,30-37H,25,27H2,1-24H3/b29-26+/t28-,30+,31+,32+,33+,34+,35-,36+,37+/m0/s1.
What are the key properties of ethyl (E,4S,5S,6R,7R,8R,9R,10R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8-tetramethyl-10-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]undec-2-enoate?
ethyl (E,4S,5S,6R,7R,8R,9R,10R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8-tetramethyl-10-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]undec-2-enoate has a molecular weight of 787.40 g/mol, XLogP of 12.00, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S,5S,6R,7R,8R,9R,10R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8-tetramethyl-10-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]undec-2-enoate is sourced from PubChem (CID 23729733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).