trimethylsilyl (5Z,8R,9S,10E,12S)-8-[(1S)-1,3-bis(trimethylsilyloxy)propyl]-9-hydroxy-12-trimethylsilyloxyheptadeca-5,10-dienoate

C32H68O6Si4 — CID 91751605

IUPACtrimethylsilyl (5Z,8R,9S,10E,12S)-8-[(1S)-1,3-bis(trimethylsilyloxy)propyl]-9-hydroxy-12-trimethylsilyloxyheptadeca-5,10-dienoate
SMILESCCCCC[C@@H](/C=C/[C@H](O)[C@@H](C/C=C\CCCC(=O)O[Si](C)(C)C)[C@H](CCO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C32H68O6Si4/c1-14-15-18-21-28(36-40(5,6)7)24-25-30(33)29(22-19-16-17-20-23-32(34)38-42(11,12)13)31(37-41(8,9)10)26-27-35-39(2,3)4/h16,19,24-25,28-31,33H,14-15,17-18,20-23,26-27H2,1-13H3/b19-16-,25-24+/t28-,29+,30-,31-/m0/s1
InChIKeyVTFFYSQOZOUVSJ-SDLXQLBKSA-N
MW661.23 g/mol
LogP9.28
Rot. Bonds23

About trimethylsilyl (5Z,8R,9S,10E,12S)-8-[(1S)-1,3-bis(trimethylsilyloxy)propyl]-9-hydroxy-12-trimethylsilyloxyheptadeca-5,10-dienoate

trimethylsilyl (5Z,8R,9S,10E,12S)-8-[(1S)-1,3-bis(trimethylsilyloxy)propyl]-9-hydroxy-12-trimethylsilyloxyheptadeca-5,10-dienoate (PubChem CID 91751605) has the molecular formula C32H68O6Si4 and a molecular weight of 661.23 g/mol. Its IUPAC name is trimethylsilyl (5Z,8R,9S,10E,12S)-8-[(1S)-1,3-bis(trimethylsilyloxy)propyl]-9-hydroxy-12-trimethylsilyloxyheptadeca-5,10-dienoate.

Molecular Properties

Compound Nametrimethylsilyl (5Z,8R,9S,10E,12S)-8-[(1S)-1,3-bis(trimethylsilyloxy)propyl]-9-hydroxy-12-trimethylsilyloxyheptadeca-5,10-dienoate
PubChem CID91751605
Molecular FormulaC32H68O6Si4
Molecular Weight661.23 g/mol
Exact Mass660.41
IUPAC Nametrimethylsilyl (5Z,8R,9S,10E,12S)-8-[(1S)-1,3-bis(trimethylsilyloxy)propyl]-9-hydroxy-12-trimethylsilyloxyheptadeca-5,10-dienoate
SMILESCCCCC[C@@H](/C=C/[C@H](O)[C@@H](C/C=C\CCCC(=O)O[Si](C)(C)C)[C@H](CCO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C32H68O6Si4/c1-14-15-18-21-28(36-40(5,6)7)24-25-30(33)29(22-19-16-17-20-23-32(34)38-42(11,12)13)31(37-41(8,9)10)26-27-35-39(2,3)4/h16,19,24-25,28-31,33H,14-15,17-18,20-23,26-27H2,1-13H3/b19-16-,25-24+/t28-,29+,30-,31-/m0/s1
InChIKeyVTFFYSQOZOUVSJ-SDLXQLBKSA-N
XLogP9.28
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.23
LogP ≤ 59.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

9-Enol-prostaglandin E2 methyl ester trimethylsilyl ether
CID 6439878
methyl (Z)-7-[(1R,2S,5S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoate
CID 10961605
methyl (Z)-7-[(1S,4S,5S)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-hydroxycyclopent-2-en-1-yl]hept-5-enoate
CID 11762374
(E,3R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-10-methylundec-4-enoic acid
CID 46192662
Thromboxane B2, reduced, methaneboronate, bis-TMS
CID 91751604
Thromboxane B2, tris-TBDMS
CID 91751606
Thromboxane B2, tris-TMS
CID 91751607
(E,2R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethyloct-6-enoic acid
CID 88043975
(E,2R,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethyloct-6-enoic acid
CID 88043991
(E,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethyloct-6-enoic acid
CID 88098805
(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethyloct-6-enoic acid
CID 88098807
(5Z,8S,10E,12S)-9,12-dihydroxy-8-(1-hydroxybut-3-enyl)heptadeca-5,10-dienoic acid
CID 88753663

Frequently Asked Questions

What is the IUPAC name of trimethylsilyl (5Z,8R,9S,10E,12S)-8-[(1S)-1,3-bis(trimethylsilyloxy)propyl]-9-hydroxy-12-trimethylsilyloxyheptadeca-5,10-dienoate?
The IUPAC name of trimethylsilyl (5Z,8R,9S,10E,12S)-8-[(1S)-1,3-bis(trimethylsilyloxy)propyl]-9-hydroxy-12-trimethylsilyloxyheptadeca-5,10-dienoate (CID 91751605) is trimethylsilyl (5Z,8R,9S,10E,12S)-8-[(1S)-1,3-bis(trimethylsilyloxy)propyl]-9-hydroxy-12-trimethylsilyloxyheptadeca-5,10-dienoate.
What is the SMILES notation for trimethylsilyl (5Z,8R,9S,10E,12S)-8-[(1S)-1,3-bis(trimethylsilyloxy)propyl]-9-hydroxy-12-trimethylsilyloxyheptadeca-5,10-dienoate?
The canonical SMILES for trimethylsilyl (5Z,8R,9S,10E,12S)-8-[(1S)-1,3-bis(trimethylsilyloxy)propyl]-9-hydroxy-12-trimethylsilyloxyheptadeca-5,10-dienoate is CCCCC[C@@H](/C=C/[C@H](O)[C@@H](C/C=C\CCCC(=O)O[Si](C)(C)C)[C@H](CCO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C.
What is the InChIKey of trimethylsilyl (5Z,8R,9S,10E,12S)-8-[(1S)-1,3-bis(trimethylsilyloxy)propyl]-9-hydroxy-12-trimethylsilyloxyheptadeca-5,10-dienoate?
The InChIKey is VTFFYSQOZOUVSJ-SDLXQLBKSA-N. The full InChI is InChI=1S/C32H68O6Si4/c1-14-15-18-21-28(36-40(5,6)7)24-25-30(33)29(22-19-16-17-20-23-32(34)38-42(11,12)13)31(37-41(8,9)10)26-27-35-39(2,3)4/h16,19,24-25,28-31,33H,14-15,17-18,20-23,26-27H2,1-13H3/b19-16-,25-24+/t28-,29+,30-,31-/m0/s1.
What are the key properties of trimethylsilyl (5Z,8R,9S,10E,12S)-8-[(1S)-1,3-bis(trimethylsilyloxy)propyl]-9-hydroxy-12-trimethylsilyloxyheptadeca-5,10-dienoate?
trimethylsilyl (5Z,8R,9S,10E,12S)-8-[(1S)-1,3-bis(trimethylsilyloxy)propyl]-9-hydroxy-12-trimethylsilyloxyheptadeca-5,10-dienoate has a molecular weight of 661.23 g/mol, XLogP of 9.28, 23 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl (5Z,8R,9S,10E,12S)-8-[(1S)-1,3-bis(trimethylsilyloxy)propyl]-9-hydroxy-12-trimethylsilyloxyheptadeca-5,10-dienoate is sourced from PubChem (CID 91751605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).