[(3R,4S,6R)-3,4-bis[tri(propan-2-yl)silyloxy]tridec-1-en-6-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate

C42H86O5Si3 — CID 56594146

IUPAC[(3R,4S,6R)-3,4-bis[tri(propan-2-yl)silyloxy]tridec-1-en-6-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate
SMILESC=C[C@H](CC(=O)O[C@H](CCCCCCC)C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C=C)O[Si](C(C)C)(C(C)C)C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C42H86O5Si3/c1-21-24-25-26-27-28-38(44-41(43)30-37(22-2)45-48(19,20)42(16,17)18)29-40(47-50(34(10)11,35(12)13)36(14)15)39(23-3)46-49(31(4)5,32(6)7)33(8)9/h22-23,31-40H,2-3,21,24-30H2,1,4-20H3/t37-,38-,39-,40+/m1/s1
InChIKeySOQTYCUQYHWWFN-FJQXUWRQSA-N
MW755.40 g/mol
LogP13.92
Rot. Bonds26

About [(3R,4S,6R)-3,4-bis[tri(propan-2-yl)silyloxy]tridec-1-en-6-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate

[(3R,4S,6R)-3,4-bis[tri(propan-2-yl)silyloxy]tridec-1-en-6-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate (PubChem CID 56594146) has the molecular formula C42H86O5Si3 and a molecular weight of 755.40 g/mol. Its IUPAC name is [(3R,4S,6R)-3,4-bis[tri(propan-2-yl)silyloxy]tridec-1-en-6-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate.

Molecular Properties

Compound Name[(3R,4S,6R)-3,4-bis[tri(propan-2-yl)silyloxy]tridec-1-en-6-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate
PubChem CID56594146
Molecular FormulaC42H86O5Si3
Molecular Weight755.40 g/mol
Exact Mass754.58
IUPAC Name[(3R,4S,6R)-3,4-bis[tri(propan-2-yl)silyloxy]tridec-1-en-6-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate
SMILESC=C[C@H](CC(=O)O[C@H](CCCCCCC)C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C=C)O[Si](C(C)C)(C(C)C)C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C42H86O5Si3/c1-21-24-25-26-27-28-38(44-41(43)30-37(22-2)45-48(19,20)42(16,17)18)29-40(47-50(34(10)11,35(12)13)36(14)15)39(23-3)46-49(31(4)5,32(6)7)33(8)9/h22-23,31-40H,2-3,21,24-30H2,1,4-20H3/t37-,38-,39-,40+/m1/s1
InChIKeySOQTYCUQYHWWFN-FJQXUWRQSA-N
XLogP13.92
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.40
LogP ≤ 513.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3R,4S,6R)-3,4-bis[tri(propan-2-yl)silyloxy]tridec-1-en-6-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate with MolForge

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Related Compounds

[(2R)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pentan-2-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate
CID 135022818
[1-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 58083611
[1-[Tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate
CID 76662643
methyl 2-[(2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylideneoxan-2-yl]acetate
CID 150590711
methyl 2-[(2S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylideneoxan-2-yl]acetate
CID 173794839
methyl 2-[(5S)-5-[(E,3R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-en-3-yl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]acetate
CID 173992102
[(4R,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]oct-7-en-4-yl] (2R)-2-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate
CID 11342536
[(6R,12R)-12-[tert-butyl(dimethyl)silyl]oxypentadec-14-en-6-yl] pent-4-enoate
CID 11826286
7-[Tert-butyl(dimethyl)silyl]oxydec-9-enyl 3-hydroxypent-4-enoate
CID 42603703
[(2R,5R)-5-[tert-butyl(dimethyl)silyl]oxyhept-6-en-2-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate
CID 44190403
[(3R,5S,7R,9R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]hexadec-1-en-3-yl] but-3-enoate
CID 44604461
[(2R)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]nonan-2-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate
CID 49787937

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-3,4-bis[tri(propan-2-yl)silyloxy]tridec-1-en-6-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate?
The IUPAC name of [(3R,4S,6R)-3,4-bis[tri(propan-2-yl)silyloxy]tridec-1-en-6-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate (CID 56594146) is [(3R,4S,6R)-3,4-bis[tri(propan-2-yl)silyloxy]tridec-1-en-6-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate.
What is the SMILES notation for [(3R,4S,6R)-3,4-bis[tri(propan-2-yl)silyloxy]tridec-1-en-6-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate?
The canonical SMILES for [(3R,4S,6R)-3,4-bis[tri(propan-2-yl)silyloxy]tridec-1-en-6-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate is C=C[C@H](CC(=O)O[C@H](CCCCCCC)C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C=C)O[Si](C(C)C)(C(C)C)C(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3R,4S,6R)-3,4-bis[tri(propan-2-yl)silyloxy]tridec-1-en-6-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate?
The InChIKey is SOQTYCUQYHWWFN-FJQXUWRQSA-N. The full InChI is InChI=1S/C42H86O5Si3/c1-21-24-25-26-27-28-38(44-41(43)30-37(22-2)45-48(19,20)42(16,17)18)29-40(47-50(34(10)11,35(12)13)36(14)15)39(23-3)46-49(31(4)5,32(6)7)33(8)9/h22-23,31-40H,2-3,21,24-30H2,1,4-20H3/t37-,38-,39-,40+/m1/s1.
What are the key properties of [(3R,4S,6R)-3,4-bis[tri(propan-2-yl)silyloxy]tridec-1-en-6-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate?
[(3R,4S,6R)-3,4-bis[tri(propan-2-yl)silyloxy]tridec-1-en-6-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate has a molecular weight of 755.40 g/mol, XLogP of 13.92, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6R)-3,4-bis[tri(propan-2-yl)silyloxy]tridec-1-en-6-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate is sourced from PubChem (CID 56594146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).