(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

C20H36O4Si — CID 164670772

IUPAC(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
SMILESC/C=C\[C@H](C)/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@]1(C=O)COC(C)(C)O1
InChIInChI=1S/C20H36O4Si/c1-10-11-16(2)12-13-17(23-25(8,9)18(3,4)5)20(14-21)15-22-19(6,7)24-20/h10-14,16-17H,15H2,1-9H3/b11-10-,13-12+/t16-,17+,20-/m0/s1
InChIKeyDIYPVTGAPLDGQL-NLNUSNJOSA-N
MW368.59 g/mol
LogP4.87
Rot. Bonds7

About (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

(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 (PubChem CID 164670772) has the molecular formula C20H36O4Si and a molecular weight of 368.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164670772
Molecular FormulaC20H36O4Si
Molecular Weight368.59 g/mol
Exact Mass368.24
IUPAC Name(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
SMILESC/C=C\[C@H](C)/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@]1(C=O)COC(C)(C)O1
InChIInChI=1S/C20H36O4Si/c1-10-11-16(2)12-13-17(23-25(8,9)18(3,4)5)20(14-21)15-22-19(6,7)24-20/h10-14,16-17H,15H2,1-9H3/b11-10-,13-12+/t16-,17+,20-/m0/s1
InChIKeyDIYPVTGAPLDGQL-NLNUSNJOSA-N
XLogP4.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.59
LogP ≤ 54.87
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'}

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Related Compounds

1-[(4S)-4-[(1R,2E,4S,5Z)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,5-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one
CID 101539382
(4R,5R)-5-[(Z,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 10969943
(4S,5S)-5-[(Z,1R)-1-[tert-butyl(dimethyl)silyl]oxynon-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 11731772
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C\[C@H](C)/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@]1(C=O)COC(C)(C)O1.
What is the InChIKey of (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?
The InChIKey is DIYPVTGAPLDGQL-NLNUSNJOSA-N. The full InChI is InChI=1S/C20H36O4Si/c1-10-11-16(2)12-13-17(23-25(8,9)18(3,4)5)20(14-21)15-22-19(6,7)24-20/h10-14,16-17H,15H2,1-9H3/b11-10-,13-12+/t16-,17+,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 368.59 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164670772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).