(E,2S,6R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,4,6,8-tetramethyl-10-methylidenedodec-4-enal

C23H44O3Si — CID 10430887

IUPAC(E,2S,6R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,4,6,8-tetramethyl-10-methylidenedodec-4-enal
SMILESC=C(CC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(O)[C@H](C)/C=C(\C)CC(C)C=O
InChIInChI=1S/C23H44O3Si/c1-12-18(4)22(26-27(10,11)23(7,8)9)20(6)21(25)19(5)14-16(2)13-17(3)15-24/h14-15,17,19-22,25H,4,12-13H2,1-3,5-11H3/b16-14+/t17?,19-,20-,21?,22-/m1/s1
InChIKeyLEVKHZYAVHYRCK-OERFOWNLSA-N
MW396.69 g/mol
LogP6.15
Rot. Bonds11

About (E,2S,6R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,4,6,8-tetramethyl-10-methylidenedodec-4-enal

(E,2S,6R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,4,6,8-tetramethyl-10-methylidenedodec-4-enal (PubChem CID 10430887) has the molecular formula C23H44O3Si and a molecular weight of 396.69 g/mol. Its IUPAC name is (E,2S,6R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,4,6,8-tetramethyl-10-methylidenedodec-4-enal.

Molecular Properties

Compound Name(E,2S,6R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,4,6,8-tetramethyl-10-methylidenedodec-4-enal
PubChem CID10430887
Molecular FormulaC23H44O3Si
Molecular Weight396.69 g/mol
Exact Mass396.31
IUPAC Name(E,2S,6R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,4,6,8-tetramethyl-10-methylidenedodec-4-enal
SMILESC=C(CC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(O)[C@H](C)/C=C(\C)CC(C)C=O
InChIInChI=1S/C23H44O3Si/c1-12-18(4)22(26-27(10,11)23(7,8)9)20(6)21(25)19(5)14-16(2)13-17(3)15-24/h14-15,17,19-22,25H,4,12-13H2,1-3,5-11H3/b16-14+/t17?,19-,20-,21?,22-/m1/s1
InChIKeyLEVKHZYAVHYRCK-OERFOWNLSA-N
XLogP6.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.69
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (E,2S,6R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,4,6,8-tetramethyl-10-methylidenedodec-4-enal?
The IUPAC name of (E,2S,6R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,4,6,8-tetramethyl-10-methylidenedodec-4-enal (CID 10430887) is (E,2S,6R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,4,6,8-tetramethyl-10-methylidenedodec-4-enal.
What is the SMILES notation for (E,2S,6R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,4,6,8-tetramethyl-10-methylidenedodec-4-enal?
The canonical SMILES for (E,2S,6R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,4,6,8-tetramethyl-10-methylidenedodec-4-enal is C=C(CC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(O)[C@H](C)/C=C(\C)CC(C)C=O.
What is the InChIKey of (E,2S,6R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,4,6,8-tetramethyl-10-methylidenedodec-4-enal?
The InChIKey is LEVKHZYAVHYRCK-OERFOWNLSA-N. The full InChI is InChI=1S/C23H44O3Si/c1-12-18(4)22(26-27(10,11)23(7,8)9)20(6)21(25)19(5)14-16(2)13-17(3)15-24/h14-15,17,19-22,25H,4,12-13H2,1-3,5-11H3/b16-14+/t17?,19-,20-,21?,22-/m1/s1.
What are the key properties of (E,2S,6R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,4,6,8-tetramethyl-10-methylidenedodec-4-enal?
(E,2S,6R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,4,6,8-tetramethyl-10-methylidenedodec-4-enal has a molecular weight of 396.69 g/mol, XLogP of 6.15, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,6R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,4,6,8-tetramethyl-10-methylidenedodec-4-enal is sourced from PubChem (CID 10430887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).