(4S,7R,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethylundec-10-ene-2,6-dione

C22H42O3Si — CID 89280222

IUPAC(4S,7R,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethylundec-10-ene-2,6-dione
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(C)=O
InChIInChI=1S/C22H42O3Si/c1-13-15(2)19(25-26(11,12)21(6,7)8)18(5)20(24)22(9,10)16(3)14-17(4)23/h13,15-16,18-19H,1,14H2,2-12H3/t15-,16-,18+,19-/m0/s1
InChIKeyFPHLSWYPWTXYGI-DKKFBQAASA-N
MW382.66 g/mol
LogP6.05
Rot. Bonds10

About (4S,7R,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethylundec-10-ene-2,6-dione

(4S,7R,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethylundec-10-ene-2,6-dione (PubChem CID 89280222) has the molecular formula C22H42O3Si and a molecular weight of 382.66 g/mol. Its IUPAC name is (4S,7R,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethylundec-10-ene-2,6-dione.

Molecular Properties

Compound Name(4S,7R,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethylundec-10-ene-2,6-dione
PubChem CID89280222
Molecular FormulaC22H42O3Si
Molecular Weight382.66 g/mol
Exact Mass382.29
IUPAC Name(4S,7R,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethylundec-10-ene-2,6-dione
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(C)=O
InChIInChI=1S/C22H42O3Si/c1-13-15(2)19(25-26(11,12)21(6,7)8)18(5)20(24)22(9,10)16(3)14-17(4)23/h13,15-16,18-19H,1,14H2,2-12H3/t15-,16-,18+,19-/m0/s1
InChIKeyFPHLSWYPWTXYGI-DKKFBQAASA-N
XLogP6.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.66
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4S,7R,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethylundec-10-ene-2,6-dione?
The IUPAC name of (4S,7R,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethylundec-10-ene-2,6-dione (CID 89280222) is (4S,7R,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethylundec-10-ene-2,6-dione.
What is the SMILES notation for (4S,7R,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethylundec-10-ene-2,6-dione?
The canonical SMILES for (4S,7R,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethylundec-10-ene-2,6-dione 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(C)=O.
What is the InChIKey of (4S,7R,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethylundec-10-ene-2,6-dione?
The InChIKey is FPHLSWYPWTXYGI-DKKFBQAASA-N. The full InChI is InChI=1S/C22H42O3Si/c1-13-15(2)19(25-26(11,12)21(6,7)8)18(5)20(24)22(9,10)16(3)14-17(4)23/h13,15-16,18-19H,1,14H2,2-12H3/t15-,16-,18+,19-/m0/s1.
What are the key properties of (4S,7R,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethylundec-10-ene-2,6-dione?
(4S,7R,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethylundec-10-ene-2,6-dione has a molecular weight of 382.66 g/mol, XLogP of 6.05, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethylundec-10-ene-2,6-dione is sourced from PubChem (CID 89280222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).