[(4R,6R,7R)-6-[tert-butyl(diphenyl)silyl]oxy-7,8-dihydroxyoctan-4-yl] hex-5-enoate

C30H44O5Si — CID 134938019

IUPAC[(4R,6R,7R)-6-[tert-butyl(diphenyl)silyl]oxy-7,8-dihydroxyoctan-4-yl] hex-5-enoate
SMILESC=CCCCC(=O)O[C@H](CCC)C[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](O)CO
InChIInChI=1S/C30H44O5Si/c1-6-8-11-21-29(33)34-24(16-7-2)22-28(27(32)23-31)35-36(30(3,4)5,25-17-12-9-13-18-25)26-19-14-10-15-20-26/h6,9-10,12-15,17-20,24,27-28,31-32H,1,7-8,11,16,21-23H2,2-5H3/t24-,27-,28-/m1/s1
InChIKeyDIDLTSXHTGKNRG-RYRVMRHHSA-N
MW512.76 g/mol
LogP4.74
Rot. Bonds15

About [(4R,6R,7R)-6-[tert-butyl(diphenyl)silyl]oxy-7,8-dihydroxyoctan-4-yl] hex-5-enoate

[(4R,6R,7R)-6-[tert-butyl(diphenyl)silyl]oxy-7,8-dihydroxyoctan-4-yl] hex-5-enoate (PubChem CID 134938019) has the molecular formula C30H44O5Si and a molecular weight of 512.76 g/mol. Its IUPAC name is [(4R,6R,7R)-6-[tert-butyl(diphenyl)silyl]oxy-7,8-dihydroxyoctan-4-yl] hex-5-enoate.

Molecular Properties

Compound Name[(4R,6R,7R)-6-[tert-butyl(diphenyl)silyl]oxy-7,8-dihydroxyoctan-4-yl] hex-5-enoate
PubChem CID134938019
Molecular FormulaC30H44O5Si
Molecular Weight512.76 g/mol
Exact Mass512.30
IUPAC Name[(4R,6R,7R)-6-[tert-butyl(diphenyl)silyl]oxy-7,8-dihydroxyoctan-4-yl] hex-5-enoate
SMILESC=CCCCC(=O)O[C@H](CCC)C[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](O)CO
InChIInChI=1S/C30H44O5Si/c1-6-8-11-21-29(33)34-24(16-7-2)22-28(27(32)23-31)35-36(30(3,4)5,25-17-12-9-13-18-25)26-19-14-10-15-20-26/h6,9-10,12-15,17-20,24,27-28,31-32H,1,7-8,11,16,21-23H2,2-5H3/t24-,27-,28-/m1/s1
InChIKeyDIDLTSXHTGKNRG-RYRVMRHHSA-N
XLogP4.74
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.76
LogP ≤ 54.74
H-Bond Donors ≤ 52
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 [(4R,6R,7R)-6-[tert-butyl(diphenyl)silyl]oxy-7,8-dihydroxyoctan-4-yl] hex-5-enoate with MolForge

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Related Compounds

[(E,2S)-5-[tert-butyl(diphenyl)silyl]oxypent-3-en-2-yl] hex-5-enoate
CID 102211153
(2S,4R)-2-[tert-butyl(diphenyl)silyl]oxynon-8-en-4-ol
CID 10992951
[1-[tert-butyl(diphenyl)silyl]oxy-3-prop-2-enoxypropan-2-yl] hexadecanoate
CID 10919152
(2S,3S,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-3-methyldecane-1,2-diol
CID 57408223
(10R)-10-[tert-butyl(diphenyl)silyl]oxyundec-1-en-6-ol
CID 134834787
tert-butyl-diphenyl-[(2S)-undec-10-en-2-yl]oxysilane
CID 11988597
(2R,3R)-5-azido-3-[tert-butyl(diphenyl)silyl]oxypentane-1,2-diol
CID 11795236
prop-2-enyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-oxohexanoate
CID 14669635
(3R)-3-[tert-butyl(diphenyl)silyl]oxyoctan-2-ol
CID 58876341
10-[tert-butyl(diphenyl)silyl]oxynonadecanoic acid
CID 123768020
1-[3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropoxy]decan-3-yl dodecanoate
CID 20578345
[(4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-8-oxooct-1-en-4-yl] prop-2-enoate
CID 11576022

Frequently Asked Questions

What is the IUPAC name of [(4R,6R,7R)-6-[tert-butyl(diphenyl)silyl]oxy-7,8-dihydroxyoctan-4-yl] hex-5-enoate?
The IUPAC name of [(4R,6R,7R)-6-[tert-butyl(diphenyl)silyl]oxy-7,8-dihydroxyoctan-4-yl] hex-5-enoate (CID 134938019) is [(4R,6R,7R)-6-[tert-butyl(diphenyl)silyl]oxy-7,8-dihydroxyoctan-4-yl] hex-5-enoate.
What is the SMILES notation for [(4R,6R,7R)-6-[tert-butyl(diphenyl)silyl]oxy-7,8-dihydroxyoctan-4-yl] hex-5-enoate?
The canonical SMILES for [(4R,6R,7R)-6-[tert-butyl(diphenyl)silyl]oxy-7,8-dihydroxyoctan-4-yl] hex-5-enoate is C=CCCCC(=O)O[C@H](CCC)C[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](O)CO.
What is the InChIKey of [(4R,6R,7R)-6-[tert-butyl(diphenyl)silyl]oxy-7,8-dihydroxyoctan-4-yl] hex-5-enoate?
The InChIKey is DIDLTSXHTGKNRG-RYRVMRHHSA-N. The full InChI is InChI=1S/C30H44O5Si/c1-6-8-11-21-29(33)34-24(16-7-2)22-28(27(32)23-31)35-36(30(3,4)5,25-17-12-9-13-18-25)26-19-14-10-15-20-26/h6,9-10,12-15,17-20,24,27-28,31-32H,1,7-8,11,16,21-23H2,2-5H3/t24-,27-,28-/m1/s1.
What are the key properties of [(4R,6R,7R)-6-[tert-butyl(diphenyl)silyl]oxy-7,8-dihydroxyoctan-4-yl] hex-5-enoate?
[(4R,6R,7R)-6-[tert-butyl(diphenyl)silyl]oxy-7,8-dihydroxyoctan-4-yl] hex-5-enoate has a molecular weight of 512.76 g/mol, XLogP of 4.74, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6R,7R)-6-[tert-butyl(diphenyl)silyl]oxy-7,8-dihydroxyoctan-4-yl] hex-5-enoate is sourced from PubChem (CID 134938019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).