(4S,5S)-5-[(Z,1R)-1-[tert-butyl(dimethyl)silyl]oxynon-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

C21H40O4Si — CID 11731772

IUPAC(4S,5S)-5-[(Z,1R)-1-[tert-butyl(dimethyl)silyl]oxynon-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESCCCCC/C=C\C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C21H40O4Si/c1-9-10-11-12-13-14-15-17(25-26(7,8)20(2,3)4)19-18(16-22)23-21(5,6)24-19/h13-14,16-19H,9-12,15H2,1-8H3/b14-13-/t17-,18-,19-/m1/s1
InChIKeyFQCOSWWRMXPAJA-YVBXYPFUSA-N
MW384.63 g/mol
LogP5.62
Rot. Bonds10

About (4S,5S)-5-[(Z,1R)-1-[tert-butyl(dimethyl)silyl]oxynon-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

(4S,5S)-5-[(Z,1R)-1-[tert-butyl(dimethyl)silyl]oxynon-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 11731772) has the molecular formula C21H40O4Si and a molecular weight of 384.63 g/mol. Its IUPAC name is (4S,5S)-5-[(Z,1R)-1-[tert-butyl(dimethyl)silyl]oxynon-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name(4S,5S)-5-[(Z,1R)-1-[tert-butyl(dimethyl)silyl]oxynon-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
PubChem CID11731772
Molecular FormulaC21H40O4Si
Molecular Weight384.63 g/mol
Exact Mass384.27
IUPAC Name(4S,5S)-5-[(Z,1R)-1-[tert-butyl(dimethyl)silyl]oxynon-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESCCCCC/C=C\C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C21H40O4Si/c1-9-10-11-12-13-14-15-17(25-26(7,8)20(2,3)4)19-18(16-22)23-21(5,6)24-19/h13-14,16-19H,9-12,15H2,1-8H3/b14-13-/t17-,18-,19-/m1/s1
InChIKeyFQCOSWWRMXPAJA-YVBXYPFUSA-N
XLogP5.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.63
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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
(4S)-4-[(1R,2E,4S,5Z)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,5-dienyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 164670772
(4R,5R)-5-[(Z,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 10969943
2-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 58304582
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
methyl (4S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11256445
(2S)-2-[(4S,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde
CID 11780662
(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-2,2-dimethyl-5-[(Z)-oct-1-enyl]-1,3-dioxolan-4-yl]acetaldehyde
CID 101659215
methyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbut-2-enoate
CID 177603616

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-[(Z,1R)-1-[tert-butyl(dimethyl)silyl]oxynon-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of (4S,5S)-5-[(Z,1R)-1-[tert-butyl(dimethyl)silyl]oxynon-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (CID 11731772) is (4S,5S)-5-[(Z,1R)-1-[tert-butyl(dimethyl)silyl]oxynon-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for (4S,5S)-5-[(Z,1R)-1-[tert-butyl(dimethyl)silyl]oxynon-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for (4S,5S)-5-[(Z,1R)-1-[tert-butyl(dimethyl)silyl]oxynon-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is CCCCC/C=C\C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1C=O.
What is the InChIKey of (4S,5S)-5-[(Z,1R)-1-[tert-butyl(dimethyl)silyl]oxynon-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is FQCOSWWRMXPAJA-YVBXYPFUSA-N. The full InChI is InChI=1S/C21H40O4Si/c1-9-10-11-12-13-14-15-17(25-26(7,8)20(2,3)4)19-18(16-22)23-21(5,6)24-19/h13-14,16-19H,9-12,15H2,1-8H3/b14-13-/t17-,18-,19-/m1/s1.
What are the key properties of (4S,5S)-5-[(Z,1R)-1-[tert-butyl(dimethyl)silyl]oxynon-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
(4S,5S)-5-[(Z,1R)-1-[tert-butyl(dimethyl)silyl]oxynon-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 384.63 g/mol, XLogP of 5.62, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-[(Z,1R)-1-[tert-butyl(dimethyl)silyl]oxynon-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 11731772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).