[(3S,6S)-3-hydroxypentadec-1-en-6-yl] (3R)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate

C26H50O4Si — CID 71665639

IUPAC[(3S,6S)-3-hydroxypentadec-1-en-6-yl] (3R)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate
SMILESC=C[C@@H](O)CC[C@H](CCCCCCCCC)OC(=O)C[C@H](C=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H50O4Si/c1-9-12-13-14-15-16-17-18-24(20-19-22(27)10-2)29-25(28)21-23(11-3)30-31(7,8)26(4,5)6/h10-11,22-24,27H,2-3,9,12-21H2,1,4-8H3/t22-,23+,24+/m1/s1
InChIKeyUIEHVINIGOVDLR-SGNDLWITSA-N
MW454.77 g/mol
LogP7.33
Rot. Bonds18

About [(3S,6S)-3-hydroxypentadec-1-en-6-yl] (3R)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate

[(3S,6S)-3-hydroxypentadec-1-en-6-yl] (3R)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate (PubChem CID 71665639) has the molecular formula C26H50O4Si and a molecular weight of 454.77 g/mol. Its IUPAC name is [(3S,6S)-3-hydroxypentadec-1-en-6-yl] (3R)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate.

Molecular Properties

Compound Name[(3S,6S)-3-hydroxypentadec-1-en-6-yl] (3R)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate
PubChem CID71665639
Molecular FormulaC26H50O4Si
Molecular Weight454.77 g/mol
Exact Mass454.35
IUPAC Name[(3S,6S)-3-hydroxypentadec-1-en-6-yl] (3R)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate
SMILESC=C[C@@H](O)CC[C@H](CCCCCCCCC)OC(=O)C[C@H](C=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H50O4Si/c1-9-12-13-14-15-16-17-18-24(20-19-22(27)10-2)29-25(28)21-23(11-3)30-31(7,8)26(4,5)6/h10-11,22-24,27H,2-3,9,12-21H2,1,4-8H3/t22-,23+,24+/m1/s1
InChIKeyUIEHVINIGOVDLR-SGNDLWITSA-N
XLogP7.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.77
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[(3R,4S,6R)-3,4-dihydroxytridec-1-en-6-yl] (3S)-3-hydroxypent-4-enoate
CID 49836976
[(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
[(E,6S)-6-hydroxy-8-trimethylsilyloct-7-enyl] 2,2-dimethylpropanoate
CID 10086198
7-[Tert-butyl(dimethyl)silyl]oxydec-9-enyl 3-hydroxypent-4-enoate
CID 42603703
(5E)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-1-oxacyclotetradec-5-en-2-one
CID 42603704
(3R,4R,5E)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyl-1-oxacyclopentadec-5-en-2-one
CID 46919829
(3R,4R,5E)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyl-1-oxacyclohexadec-5-en-2-one
CID 46919830
[(2R)-5-hydroxypentan-2-yl] (E,3S)-5-iodo-3-tri(propan-2-yl)silyloxypent-4-enoate
CID 66552943
(2R,5R,6E,8S)-5-hydroxy-2-methyl-8-tri(propan-2-yl)silyloxy-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 66552945
[(3R,4R,6S)-3,4-dihydroxypentadec-1-en-6-yl] (3R)-3-hydroxypent-4-enoate
CID 66561944
[(3R,4S,6R)-3,4-bis[tri(propan-2-yl)silyloxy]tridec-1-en-6-yl] (3S)-3-hydroxypent-4-enoate
CID 101541770
7-[tert-butyl(dimethyl)silyl]oxydec-9-enyl (3S)-3-hydroxypent-4-enoate
CID 102286144

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-3-hydroxypentadec-1-en-6-yl] (3R)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate?
The IUPAC name of [(3S,6S)-3-hydroxypentadec-1-en-6-yl] (3R)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate (CID 71665639) is [(3S,6S)-3-hydroxypentadec-1-en-6-yl] (3R)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate.
What is the SMILES notation for [(3S,6S)-3-hydroxypentadec-1-en-6-yl] (3R)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate?
The canonical SMILES for [(3S,6S)-3-hydroxypentadec-1-en-6-yl] (3R)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate is C=C[C@@H](O)CC[C@H](CCCCCCCCC)OC(=O)C[C@H](C=C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3S,6S)-3-hydroxypentadec-1-en-6-yl] (3R)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate?
The InChIKey is UIEHVINIGOVDLR-SGNDLWITSA-N. The full InChI is InChI=1S/C26H50O4Si/c1-9-12-13-14-15-16-17-18-24(20-19-22(27)10-2)29-25(28)21-23(11-3)30-31(7,8)26(4,5)6/h10-11,22-24,27H,2-3,9,12-21H2,1,4-8H3/t22-,23+,24+/m1/s1.
What are the key properties of [(3S,6S)-3-hydroxypentadec-1-en-6-yl] (3R)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate?
[(3S,6S)-3-hydroxypentadec-1-en-6-yl] (3R)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate has a molecular weight of 454.77 g/mol, XLogP of 7.33, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-3-hydroxypentadec-1-en-6-yl] (3R)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate is sourced from PubChem (CID 71665639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).