tert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate

C25H48O4Si — CID 59732622

IUPACtert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate
SMILESC=C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@@H](C)CC(=O)OC(C)(C)C
InChIInChI=1S/C25H48O4Si/c1-15-17(2)21(29-30(13,14)24(8,9)10)19(4)22(27)25(11,12)18(3)16-20(26)28-23(5,6)7/h15,17-19,21H,1,16H2,2-14H3/t17-,18-,19+,21-/m0/s1
InChIKeyKYEKTLFMMKCDGT-HUUJSLGLSA-N
MW440.74 g/mol
LogP6.80
Rot. Bonds10

About tert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate

tert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate (PubChem CID 59732622) has the molecular formula C25H48O4Si and a molecular weight of 440.74 g/mol. Its IUPAC name is tert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate.

Molecular Properties

Compound Nametert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate
PubChem CID59732622
Molecular FormulaC25H48O4Si
Molecular Weight440.74 g/mol
Exact Mass440.33
IUPAC Nametert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate
SMILESC=C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@@H](C)CC(=O)OC(C)(C)C
InChIInChI=1S/C25H48O4Si/c1-15-17(2)21(29-30(13,14)24(8,9)10)19(4)22(27)25(11,12)18(3)16-20(26)28-23(5,6)7/h15,17-19,21H,1,16H2,2-14H3/t17-,18-,19+,21-/m0/s1
InChIKeyKYEKTLFMMKCDGT-HUUJSLGLSA-N
XLogP6.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.74
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate?
The IUPAC name of tert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate (CID 59732622) is tert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate.
What is the SMILES notation for tert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate?
The canonical SMILES for tert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate is C=C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@@H](C)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate?
The InChIKey is KYEKTLFMMKCDGT-HUUJSLGLSA-N. The full InChI is InChI=1S/C25H48O4Si/c1-15-17(2)21(29-30(13,14)24(8,9)10)19(4)22(27)25(11,12)18(3)16-20(26)28-23(5,6)7/h15,17-19,21H,1,16H2,2-14H3/t17-,18-,19+,21-/m0/s1.
What are the key properties of tert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate?
tert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate has a molecular weight of 440.74 g/mol, XLogP of 6.80, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate is sourced from PubChem (CID 59732622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).