(E,5R,7S,10S,11R)-5,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7,10-dimethyl-13-tri(propan-2-yl)silyltridec-8-en-12-ynal

C36H72O3Si3 — CID 138980524

IUPAC(E,5R,7S,10S,11R)-5,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7,10-dimethyl-13-tri(propan-2-yl)silyltridec-8-en-12-ynal
SMILESCC(C)[Si](C#C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/[C@@H](C)C[C@@H](CCCC=O)O[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C36H72O3Si3/c1-28(2)42(29(3)4,30(5)6)26-24-34(39-41(17,18)36(12,13)14)32(8)23-22-31(7)27-33(21-19-20-25-37)38-40(15,16)35(9,10)11/h22-23,25,28-34H,19-21,27H2,1-18H3/b23-22+/t31-,32+,33-,34+/m1/s1
InChIKeyKVCDGHRKFSQNFP-DFTVZCLASA-N
MW637.23 g/mol
LogP11.58
Rot. Bonds16

About (E,5R,7S,10S,11R)-5,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7,10-dimethyl-13-tri(propan-2-yl)silyltridec-8-en-12-ynal

(E,5R,7S,10S,11R)-5,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7,10-dimethyl-13-tri(propan-2-yl)silyltridec-8-en-12-ynal (PubChem CID 138980524) has the molecular formula C36H72O3Si3 and a molecular weight of 637.23 g/mol. Its IUPAC name is (E,5R,7S,10S,11R)-5,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7,10-dimethyl-13-tri(propan-2-yl)silyltridec-8-en-12-ynal.

Molecular Properties

Compound Name(E,5R,7S,10S,11R)-5,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7,10-dimethyl-13-tri(propan-2-yl)silyltridec-8-en-12-ynal
PubChem CID138980524
Molecular FormulaC36H72O3Si3
Molecular Weight637.23 g/mol
Exact Mass636.48
IUPAC Name(E,5R,7S,10S,11R)-5,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7,10-dimethyl-13-tri(propan-2-yl)silyltridec-8-en-12-ynal
SMILESCC(C)[Si](C#C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/[C@@H](C)C[C@@H](CCCC=O)O[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C36H72O3Si3/c1-28(2)42(29(3)4,30(5)6)26-24-34(39-41(17,18)36(12,13)14)32(8)23-22-31(7)27-33(21-19-20-25-37)38-40(15,16)35(9,10)11/h22-23,25,28-34H,19-21,27H2,1-18H3/b23-22+/t31-,32+,33-,34+/m1/s1
InChIKeyKVCDGHRKFSQNFP-DFTVZCLASA-N
XLogP11.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.23
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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': 'triple_bond', 'substructure': 'N/A'}

Analyze (E,5R,7S,10S,11R)-5,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7,10-dimethyl-13-tri(propan-2-yl)silyltridec-8-en-12-ynal with MolForge

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Related Compounds

(2R,4S,5R,6S,7Z,9S,11S,12R,13E)-5,9,11,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,12-tetramethylpentadeca-7,13-dienal
CID 134939545
tert-butyl-[(3S,4S,5E)-3,5-dimethylhepta-1,5-dien-4-yl]oxy-dimethylsilane;(E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-enal;methane
CID 159066370
2-[(1S,2R)-2-[(E,1R,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]dodec-3-en-6-ynyl]cyclopropyl]acetaldehyde
CID 24773905
(8R,10R,11E,13S,14S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethylhexadeca-1,11,15-trien-4-one
CID 45102884
(8S,10S,11E,13R,14S,15E)-14-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-16-trimethylsilyl-8-tri(propan-2-yl)silyloxyhexadeca-1,11,15-trien-4-one
CID 71489750
(5S,7S,8E,10R,11S,12E)-11-[tert-butyl(dimethyl)silyl]oxy-7,10-dimethyl-13-trimethylsilyl-5-tri(propan-2-yl)silyloxytrideca-8,12-dienal
CID 71489866
(E,2R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2,6-dimethylnon-7-enal
CID 71762951
(2R,4S,5R,6S,9S,11S,12R,13E)-5,9,11,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,12-tetramethylpentadeca-7,13-dienal
CID 177567855

Frequently Asked Questions

What is the IUPAC name of (E,5R,7S,10S,11R)-5,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7,10-dimethyl-13-tri(propan-2-yl)silyltridec-8-en-12-ynal?
The IUPAC name of (E,5R,7S,10S,11R)-5,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7,10-dimethyl-13-tri(propan-2-yl)silyltridec-8-en-12-ynal (CID 138980524) is (E,5R,7S,10S,11R)-5,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7,10-dimethyl-13-tri(propan-2-yl)silyltridec-8-en-12-ynal.
What is the SMILES notation for (E,5R,7S,10S,11R)-5,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7,10-dimethyl-13-tri(propan-2-yl)silyltridec-8-en-12-ynal?
The canonical SMILES for (E,5R,7S,10S,11R)-5,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7,10-dimethyl-13-tri(propan-2-yl)silyltridec-8-en-12-ynal is CC(C)[Si](C#C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/[C@@H](C)C[C@@H](CCCC=O)O[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C.
What is the InChIKey of (E,5R,7S,10S,11R)-5,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7,10-dimethyl-13-tri(propan-2-yl)silyltridec-8-en-12-ynal?
The InChIKey is KVCDGHRKFSQNFP-DFTVZCLASA-N. The full InChI is InChI=1S/C36H72O3Si3/c1-28(2)42(29(3)4,30(5)6)26-24-34(39-41(17,18)36(12,13)14)32(8)23-22-31(7)27-33(21-19-20-25-37)38-40(15,16)35(9,10)11/h22-23,25,28-34H,19-21,27H2,1-18H3/b23-22+/t31-,32+,33-,34+/m1/s1.
What are the key properties of (E,5R,7S,10S,11R)-5,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7,10-dimethyl-13-tri(propan-2-yl)silyltridec-8-en-12-ynal?
(E,5R,7S,10S,11R)-5,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7,10-dimethyl-13-tri(propan-2-yl)silyltridec-8-en-12-ynal has a molecular weight of 637.23 g/mol, XLogP of 11.58, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R,7S,10S,11R)-5,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7,10-dimethyl-13-tri(propan-2-yl)silyltridec-8-en-12-ynal is sourced from PubChem (CID 138980524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).