1-[(4S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-1-one

C22H42O4Si — CID 11611003

IUPAC1-[(4S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-1-one
SMILESC=CCCCC(=O)[C@H]1OC(C)(C)O[C@@H]1[C@H](CCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42O4Si/c1-10-12-14-15-17(23)19-20(25-22(6,7)24-19)18(16-13-11-2)26-27(8,9)21(3,4)5/h10,18-20H,1,11-16H2,2-9H3/t18-,19+,20+/m0/s1
InChIKeyCGCVIAJWVIWHHQ-XUVXKRRUSA-N
MW398.66 g/mol
LogP6.01
Rot. Bonds11

About 1-[(4S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-1-one

1-[(4S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-1-one (PubChem CID 11611003) has the molecular formula C22H42O4Si and a molecular weight of 398.66 g/mol. Its IUPAC name is 1-[(4S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-1-one.

Molecular Properties

Compound Name1-[(4S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-1-one
PubChem CID11611003
Molecular FormulaC22H42O4Si
Molecular Weight398.66 g/mol
Exact Mass398.29
IUPAC Name1-[(4S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-1-one
SMILESC=CCCCC(=O)[C@H]1OC(C)(C)O[C@@H]1[C@H](CCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42O4Si/c1-10-12-14-15-17(23)19-20(25-22(6,7)24-19)18(16-13-11-2)26-27(8,9)21(3,4)5/h10,18-20H,1,11-16H2,2-9H3/t18-,19+,20+/m0/s1
InChIKeyCGCVIAJWVIWHHQ-XUVXKRRUSA-N
XLogP6.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.66
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

methyl (4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 102587269
1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-one
CID 102587273
(3aS,6Z,9S,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,8,9,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-4-one
CID 102587274
(3aR,6Z,9S,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,8,9,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-4-one
CID 139262759
(2R)-2-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-3-one
CID 59071244
1-[(4S,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one
CID 161509452
1-[(3aR,4S,6R,6aR)-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pent-4-en-1-one
CID 10530161
1-[(3aR,4S,6R,6aR)-6-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pent-4-en-1-one
CID 10602205
(3aR,4R,6R,7aR)-6-but-3-enyl-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one
CID 10625965
(1R)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-2-one
CID 10736878
(3aR,4R,6S,7aR)-6-but-3-enyl-4-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one
CID 10839871
methyl 2,2-dimethyl-5-[(3E)-3-methyl-7-(trimethylsilylmethyl)octa-3,7-dienyl]-1,3-dioxolane-4-carboxylate
CID 10893938

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-1-one?
The IUPAC name of 1-[(4S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-1-one (CID 11611003) is 1-[(4S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-1-one.
What is the SMILES notation for 1-[(4S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-1-one?
The canonical SMILES for 1-[(4S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-1-one is C=CCCCC(=O)[C@H]1OC(C)(C)O[C@@H]1[C@H](CCCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[(4S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-1-one?
The InChIKey is CGCVIAJWVIWHHQ-XUVXKRRUSA-N. The full InChI is InChI=1S/C22H42O4Si/c1-10-12-14-15-17(23)19-20(25-22(6,7)24-19)18(16-13-11-2)26-27(8,9)21(3,4)5/h10,18-20H,1,11-16H2,2-9H3/t18-,19+,20+/m0/s1.
What are the key properties of 1-[(4S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-1-one?
1-[(4S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-1-one has a molecular weight of 398.66 g/mol, XLogP of 6.01, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-1-one is sourced from PubChem (CID 11611003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).