(1R,4S,12E,14R)-2,9,10-trimethylidene-4-[(1E,4Z)-6-methyl-5-trimethylsilylhepta-1,4,6-trienyl]-6-oxo-5,15-dioxabicyclo[12.1.0]pentadec-12-ene-12-carbaldehyde

C28H38O4Si — CID 138976144

IUPAC(1R,4S,12E,14R)-2,9,10-trimethylidene-4-[(1E,4Z)-6-methyl-5-trimethylsilylhepta-1,4,6-trienyl]-6-oxo-5,15-dioxabicyclo[12.1.0]pentadec-12-ene-12-carbaldehyde
SMILESC=C1CCC(=O)O[C@H](/C=C/C/C=C(/C(=C)C)[Si](C)(C)C)CC(=C)[C@H]2O[C@@H]2/C=C(/C=O)CC1=C
InChIInChI=1S/C28H38O4Si/c1-19(2)26(33(6,7)8)12-10-9-11-24-16-22(5)28-25(32-28)17-23(18-29)15-21(4)20(3)13-14-27(30)31-24/h9,11-12,17-18,24-25,28H,1,3-5,10,13-16H2,2,6-8H3/b11-9+,23-17+,26-12-/t24-,25-,28-/m1/s1
InChIKeyYJVLTDLMXXVQDB-YEOSYJFCSA-N
MW466.69 g/mol
LogP6.36
Rot. Bonds6

About (1R,4S,12E,14R)-2,9,10-trimethylidene-4-[(1E,4Z)-6-methyl-5-trimethylsilylhepta-1,4,6-trienyl]-6-oxo-5,15-dioxabicyclo[12.1.0]pentadec-12-ene-12-carbaldehyde

(1R,4S,12E,14R)-2,9,10-trimethylidene-4-[(1E,4Z)-6-methyl-5-trimethylsilylhepta-1,4,6-trienyl]-6-oxo-5,15-dioxabicyclo[12.1.0]pentadec-12-ene-12-carbaldehyde (PubChem CID 138976144) has the molecular formula C28H38O4Si and a molecular weight of 466.69 g/mol. Its IUPAC name is (1R,4S,12E,14R)-2,9,10-trimethylidene-4-[(1E,4Z)-6-methyl-5-trimethylsilylhepta-1,4,6-trienyl]-6-oxo-5,15-dioxabicyclo[12.1.0]pentadec-12-ene-12-carbaldehyde.

Molecular Properties

Compound Name(1R,4S,12E,14R)-2,9,10-trimethylidene-4-[(1E,4Z)-6-methyl-5-trimethylsilylhepta-1,4,6-trienyl]-6-oxo-5,15-dioxabicyclo[12.1.0]pentadec-12-ene-12-carbaldehyde
PubChem CID138976144
Molecular FormulaC28H38O4Si
Molecular Weight466.69 g/mol
Exact Mass466.25
IUPAC Name(1R,4S,12E,14R)-2,9,10-trimethylidene-4-[(1E,4Z)-6-methyl-5-trimethylsilylhepta-1,4,6-trienyl]-6-oxo-5,15-dioxabicyclo[12.1.0]pentadec-12-ene-12-carbaldehyde
SMILESC=C1CCC(=O)O[C@H](/C=C/C/C=C(/C(=C)C)[Si](C)(C)C)CC(=C)[C@H]2O[C@@H]2/C=C(/C=O)CC1=C
InChIInChI=1S/C28H38O4Si/c1-19(2)26(33(6,7)8)12-10-9-11-24-16-22(5)28-25(32-28)17-23(18-29)15-21(4)20(3)13-14-27(30)31-24/h9,11-12,17-18,24-25,28H,1,3-5,10,13-16H2,2,6-8H3/b11-9+,23-17+,26-12-/t24-,25-,28-/m1/s1
InChIKeyYJVLTDLMXXVQDB-YEOSYJFCSA-N
XLogP6.36
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.69
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,4S,12E,14R)-2,9,10-trimethylidene-4-[(1E,4Z)-6-methyl-5-trimethylsilylhepta-1,4,6-trienyl]-6-oxo-5,15-dioxabicyclo[12.1.0]pentadec-12-ene-12-carbaldehyde with MolForge

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Related Compounds

(2S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-7-[(2R)-oxiran-2-yl]heptyl]-2-methyl-2H-furan-5-one
CID 24808908
Methyl 6-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-triene-1-carboxylate
CID 134853091
methyl 6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-triene-1-carboxylate
CID 134853145
(1R,4S,13S,14S)-13-[tert-butyl(dimethyl)silyl]oxy-4-[(1E,4E)-6-methylhepta-1,4,6-trienyl]-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one
CID 134983385
(1R,4S,12E,14R)-12-(hydroxymethyl)-2,9,10-trimethylidene-4-[(1E,4Z)-6-methyl-5-trimethylsilylhepta-1,4,6-trienyl]-5,15-dioxabicyclo[12.1.0]pentadec-12-en-6-one
CID 135067260
methyl 4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate
CID 10895863
(9Z)-12-[6-[3-[4,4,4-tris(triethylsilyloxy)butyl]oxiran-2-yl]hexa-1,3-dienyl]-1-oxacyclododec-9-en-2-one
CID 141212419
12-[6-[3-[4,4,4-Tris(triethylsilyloxy)butyl]oxiran-2-yl]hexa-1,3-dienyl]-1-oxacyclododec-9-en-2-one
CID 154272446
ethyl (3Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1-oxopropan-2-ylidene)cyclohexene-1-carboxylate
CID 171782685
(8R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]nonanal
CID 10595243
(2S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-7-(oxiran-2-yl)heptyl]-2-methyl-2H-furan-5-one
CID 24808959
(1S,4R,13R,14R)-13-[tert-butyl(dimethyl)silyl]oxy-4-[(1E,4E)-6-methylhepta-1,4,6-trienyl]-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one
CID 42631987

Frequently Asked Questions

What is the IUPAC name of (1R,4S,12E,14R)-2,9,10-trimethylidene-4-[(1E,4Z)-6-methyl-5-trimethylsilylhepta-1,4,6-trienyl]-6-oxo-5,15-dioxabicyclo[12.1.0]pentadec-12-ene-12-carbaldehyde?
The IUPAC name of (1R,4S,12E,14R)-2,9,10-trimethylidene-4-[(1E,4Z)-6-methyl-5-trimethylsilylhepta-1,4,6-trienyl]-6-oxo-5,15-dioxabicyclo[12.1.0]pentadec-12-ene-12-carbaldehyde (CID 138976144) is (1R,4S,12E,14R)-2,9,10-trimethylidene-4-[(1E,4Z)-6-methyl-5-trimethylsilylhepta-1,4,6-trienyl]-6-oxo-5,15-dioxabicyclo[12.1.0]pentadec-12-ene-12-carbaldehyde.
What is the SMILES notation for (1R,4S,12E,14R)-2,9,10-trimethylidene-4-[(1E,4Z)-6-methyl-5-trimethylsilylhepta-1,4,6-trienyl]-6-oxo-5,15-dioxabicyclo[12.1.0]pentadec-12-ene-12-carbaldehyde?
The canonical SMILES for (1R,4S,12E,14R)-2,9,10-trimethylidene-4-[(1E,4Z)-6-methyl-5-trimethylsilylhepta-1,4,6-trienyl]-6-oxo-5,15-dioxabicyclo[12.1.0]pentadec-12-ene-12-carbaldehyde is C=C1CCC(=O)O[C@H](/C=C/C/C=C(/C(=C)C)[Si](C)(C)C)CC(=C)[C@H]2O[C@@H]2/C=C(/C=O)CC1=C.
What is the InChIKey of (1R,4S,12E,14R)-2,9,10-trimethylidene-4-[(1E,4Z)-6-methyl-5-trimethylsilylhepta-1,4,6-trienyl]-6-oxo-5,15-dioxabicyclo[12.1.0]pentadec-12-ene-12-carbaldehyde?
The InChIKey is YJVLTDLMXXVQDB-YEOSYJFCSA-N. The full InChI is InChI=1S/C28H38O4Si/c1-19(2)26(33(6,7)8)12-10-9-11-24-16-22(5)28-25(32-28)17-23(18-29)15-21(4)20(3)13-14-27(30)31-24/h9,11-12,17-18,24-25,28H,1,3-5,10,13-16H2,2,6-8H3/b11-9+,23-17+,26-12-/t24-,25-,28-/m1/s1.
What are the key properties of (1R,4S,12E,14R)-2,9,10-trimethylidene-4-[(1E,4Z)-6-methyl-5-trimethylsilylhepta-1,4,6-trienyl]-6-oxo-5,15-dioxabicyclo[12.1.0]pentadec-12-ene-12-carbaldehyde?
(1R,4S,12E,14R)-2,9,10-trimethylidene-4-[(1E,4Z)-6-methyl-5-trimethylsilylhepta-1,4,6-trienyl]-6-oxo-5,15-dioxabicyclo[12.1.0]pentadec-12-ene-12-carbaldehyde has a molecular weight of 466.69 g/mol, XLogP of 6.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,12E,14R)-2,9,10-trimethylidene-4-[(1E,4Z)-6-methyl-5-trimethylsilylhepta-1,4,6-trienyl]-6-oxo-5,15-dioxabicyclo[12.1.0]pentadec-12-ene-12-carbaldehyde is sourced from PubChem (CID 138976144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).