methyl (5S,6R)-5,6-bis(triethylsilyloxy)oct-7-ynoate

C21H42O4Si2 — CID 154727870

IUPACmethyl (5S,6R)-5,6-bis(triethylsilyloxy)oct-7-ynoate
SMILESC#C[C@@H](O[Si](CC)(CC)CC)[C@H](CCCC(=O)OC)O[Si](CC)(CC)CC
InChIInChI=1S/C21H42O4Si2/c1-9-19(24-26(10-2,11-3)12-4)20(17-16-18-21(22)23-8)25-27(13-5,14-6)15-7/h1,19-20H,10-18H2,2-8H3/t19-,20+/m1/s1
InChIKeyCZHUBLHLWQGQRM-UXHICEINSA-N
MW414.74 g/mol
LogP5.74
Rot. Bonds15

About methyl (5S,6R)-5,6-bis(triethylsilyloxy)oct-7-ynoate

methyl (5S,6R)-5,6-bis(triethylsilyloxy)oct-7-ynoate (PubChem CID 154727870) has the molecular formula C21H42O4Si2 and a molecular weight of 414.74 g/mol. Its IUPAC name is methyl (5S,6R)-5,6-bis(triethylsilyloxy)oct-7-ynoate.

Molecular Properties

Compound Namemethyl (5S,6R)-5,6-bis(triethylsilyloxy)oct-7-ynoate
PubChem CID154727870
Molecular FormulaC21H42O4Si2
Molecular Weight414.74 g/mol
Exact Mass414.26
IUPAC Namemethyl (5S,6R)-5,6-bis(triethylsilyloxy)oct-7-ynoate
SMILESC#C[C@@H](O[Si](CC)(CC)CC)[C@H](CCCC(=O)OC)O[Si](CC)(CC)CC
InChIInChI=1S/C21H42O4Si2/c1-9-19(24-26(10-2,11-3)12-4)20(17-16-18-21(22)23-8)25-27(13-5,14-6)15-7/h1,19-20H,10-18H2,2-8H3/t19-,20+/m1/s1
InChIKeyCZHUBLHLWQGQRM-UXHICEINSA-N
XLogP5.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.74
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (5S,6R,7E,9E)-5,6-bis(triethylsilyloxy)-12-trimethylsilyldodeca-7,9-dien-11-ynoate
CID 100980678
methyl (4S,5R)-4,6-bis(triethylsilyloxy)-5-tri(propan-2-yl)silyloxyhexanoate
CID 140529967
methyl 9,10-bis(trimethylsilyloxy)octadecanoate
CID 553462
methyl (5S,6R)-5,6-dimethyloctanoate
CID 59216932
dimethyl 2-hydroxyhexanedioate
CID 13448463
methyl (4R)-4-aminohex-5-ynoate
CID 88718815
methyl (5R)-5-hydroxy-5-trimethylsilylpentanoate
CID 88576652
methyl 5-chloroheptanoate
CID 12772132
methyl 18,18-dihydroxyoctadecanoate
CID 151355235
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl hexanedioate;λ2-stannane
CID 173290075

Frequently Asked Questions

What is the IUPAC name of methyl (5S,6R)-5,6-bis(triethylsilyloxy)oct-7-ynoate?
The IUPAC name of methyl (5S,6R)-5,6-bis(triethylsilyloxy)oct-7-ynoate (CID 154727870) is methyl (5S,6R)-5,6-bis(triethylsilyloxy)oct-7-ynoate.
What is the SMILES notation for methyl (5S,6R)-5,6-bis(triethylsilyloxy)oct-7-ynoate?
The canonical SMILES for methyl (5S,6R)-5,6-bis(triethylsilyloxy)oct-7-ynoate is C#C[C@@H](O[Si](CC)(CC)CC)[C@H](CCCC(=O)OC)O[Si](CC)(CC)CC.
What is the InChIKey of methyl (5S,6R)-5,6-bis(triethylsilyloxy)oct-7-ynoate?
The InChIKey is CZHUBLHLWQGQRM-UXHICEINSA-N. The full InChI is InChI=1S/C21H42O4Si2/c1-9-19(24-26(10-2,11-3)12-4)20(17-16-18-21(22)23-8)25-27(13-5,14-6)15-7/h1,19-20H,10-18H2,2-8H3/t19-,20+/m1/s1.
What are the key properties of methyl (5S,6R)-5,6-bis(triethylsilyloxy)oct-7-ynoate?
methyl (5S,6R)-5,6-bis(triethylsilyloxy)oct-7-ynoate has a molecular weight of 414.74 g/mol, XLogP of 5.74, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6R)-5,6-bis(triethylsilyloxy)oct-7-ynoate is sourced from PubChem (CID 154727870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).