(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]octadec-5-en-1-one

C29H56O4Si — CID 56590710

IUPAC(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]octadec-5-en-1-one
SMILESCCCCCCCCCCCC/C=C/C[C@@H](CC(=O)[C@H]1COC(C)(C)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H56O4Si/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(33-34(7,8)28(2,3)4)23-26(30)27-24-31-29(5,6)32-27/h20-21,25,27H,9-19,22-24H2,1-8H3/b21-20+/t25-,27+/m0/s1
InChIKeyXKYRPCSRBOLXHJ-GDTQZITHSA-N
MW496.85 g/mol
LogP8.74
Rot. Bonds18

About (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]octadec-5-en-1-one

(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]octadec-5-en-1-one (PubChem CID 56590710) has the molecular formula C29H56O4Si and a molecular weight of 496.85 g/mol. Its IUPAC name is (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]octadec-5-en-1-one.

Molecular Properties

Compound Name(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]octadec-5-en-1-one
PubChem CID56590710
Molecular FormulaC29H56O4Si
Molecular Weight496.85 g/mol
Exact Mass496.39
IUPAC Name(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]octadec-5-en-1-one
SMILESCCCCCCCCCCCC/C=C/C[C@@H](CC(=O)[C@H]1COC(C)(C)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H56O4Si/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(33-34(7,8)28(2,3)4)23-26(30)27-24-31-29(5,6)32-27/h20-21,25,27H,9-19,22-24H2,1-8H3/b21-20+/t25-,27+/m0/s1
InChIKeyXKYRPCSRBOLXHJ-GDTQZITHSA-N
XLogP8.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.85
LogP ≤ 58.74
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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Launch Full Analysis

Related Compounds

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
tert-butyl [(E,1R)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxoethyl)oxolan-2-yl]hex-3-enyl] carbonate
CID 162417745
(3aR,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10638882
(3aS,7aS)-3a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,2-dimethyl-7,7a-dihydro-1,3-benzodioxol-4-one
CID 12136296
(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]octadec-5-en-1-one
CID 56590641
1-[(4S,5R)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-one
CID 132609368

Frequently Asked Questions

What is the IUPAC name of (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]octadec-5-en-1-one?
The IUPAC name of (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]octadec-5-en-1-one (CID 56590710) is (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]octadec-5-en-1-one.
What is the SMILES notation for (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]octadec-5-en-1-one?
The canonical SMILES for (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]octadec-5-en-1-one is CCCCCCCCCCCC/C=C/C[C@@H](CC(=O)[C@H]1COC(C)(C)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]octadec-5-en-1-one?
The InChIKey is XKYRPCSRBOLXHJ-GDTQZITHSA-N. The full InChI is InChI=1S/C29H56O4Si/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(33-34(7,8)28(2,3)4)23-26(30)27-24-31-29(5,6)32-27/h20-21,25,27H,9-19,22-24H2,1-8H3/b21-20+/t25-,27+/m0/s1.
What are the key properties of (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]octadec-5-en-1-one?
(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]octadec-5-en-1-one has a molecular weight of 496.85 g/mol, XLogP of 8.74, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]octadec-5-en-1-one is sourced from PubChem (CID 56590710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).