(2R,4R)-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methyl-1-[(4R,5R)-2,2,4-trimethyl-5-[(E,2S)-non-3-en-2-yl]-1,3-dioxolan-4-yl]pentan-3-one

C36H68O6Si — CID 14430706

IUPAC(2R,4R)-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methyl-1-[(4R,5R)-2,2,4-trimethyl-5-[(E,2S)-non-3-en-2-yl]-1,3-dioxolan-4-yl]pentan-3-one
SMILESCCCCC/C=C/[C@H](C)[C@H]1OC(C)(C)O[C@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@H]1OC(C)(C)O[C@H](CC)[C@@]1(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H68O6Si/c1-17-19-20-21-22-23-25(3)30-35(13,41-34(11,12)39-30)24-26(4)29(37)27(5)31-36(14,42-43(15,16)32(6,7)8)28(18-2)38-33(9,10)40-31/h22-23,25-28,30-31H,17-21,24H2,1-16H3/b23-22+/t25-,26+,27-,28+,30+,31+,35+,36+/m0/s1
InChIKeyCTPOAHMYJDBQDE-TWOXBCCMSA-N
MW625.02 g/mol
LogP9.61
Rot. Bonds14

About (2R,4R)-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methyl-1-[(4R,5R)-2,2,4-trimethyl-5-[(E,2S)-non-3-en-2-yl]-1,3-dioxolan-4-yl]pentan-3-one

(2R,4R)-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methyl-1-[(4R,5R)-2,2,4-trimethyl-5-[(E,2S)-non-3-en-2-yl]-1,3-dioxolan-4-yl]pentan-3-one (PubChem CID 14430706) has the molecular formula C36H68O6Si and a molecular weight of 625.02 g/mol. Its IUPAC name is (2R,4R)-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methyl-1-[(4R,5R)-2,2,4-trimethyl-5-[(E,2S)-non-3-en-2-yl]-1,3-dioxolan-4-yl]pentan-3-one.

Molecular Properties

Compound Name(2R,4R)-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methyl-1-[(4R,5R)-2,2,4-trimethyl-5-[(E,2S)-non-3-en-2-yl]-1,3-dioxolan-4-yl]pentan-3-one
PubChem CID14430706
Molecular FormulaC36H68O6Si
Molecular Weight625.02 g/mol
Exact Mass624.48
IUPAC Name(2R,4R)-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methyl-1-[(4R,5R)-2,2,4-trimethyl-5-[(E,2S)-non-3-en-2-yl]-1,3-dioxolan-4-yl]pentan-3-one
SMILESCCCCC/C=C/[C@H](C)[C@H]1OC(C)(C)O[C@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@H]1OC(C)(C)O[C@H](CC)[C@@]1(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H68O6Si/c1-17-19-20-21-22-23-25(3)30-35(13,41-34(11,12)39-30)24-26(4)29(37)27(5)31-36(14,42-43(15,16)32(6,7)8)28(18-2)38-33(9,10)40-31/h22-23,25-28,30-31H,17-21,24H2,1-16H3/b23-22+/t25-,26+,27-,28+,30+,31+,35+,36+/m0/s1
InChIKeyCTPOAHMYJDBQDE-TWOXBCCMSA-N
XLogP9.61
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.02
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze (2R,4R)-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methyl-1-[(4R,5R)-2,2,4-trimethyl-5-[(E,2S)-non-3-en-2-yl]-1,3-dioxolan-4-yl]pentan-3-one with MolForge

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Launch Full Analysis

Related Compounds

(4R)-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-[[(4R,5R)-2,2,4-trimethyl-5-[(E,2S)-non-3-en-2-yl]-1,3-dioxolan-4-yl]methyl]pent-1-en-3-one
CID 14430704
(2S,4R)-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methyl-1-[(4R,5R)-2,2,4-trimethyl-5-[(E,2S)-non-3-en-2-yl]-1,3-dioxolan-4-yl]pentan-3-one
CID 14430707
(1R,3S,7R,8R,9S,10E,13S,14R,17S)-13-[tert-butyl(dimethyl)silyl]oxy-17-methoxy-8-(methoxymethoxy)-9,13,17-trimethyl-6,18-dioxatricyclo[12.3.1.03,7]octadec-10-en-5-one
CID 134951436
ethyl (5S,6S,7E,11Z)-5-acetyl-9-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-7,11-dienoate
CID 10674519
ethyl (5R,6S,7E,11Z)-5-acetyl-9-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-7,11-dienoate
CID 10840737
(3R)-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]pent-4-enal
CID 11101112
8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-5-enoic acid
CID 57204684
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(6-ethyl-4,6-dihydroxyoxan-3-yl)-2-(hydroxymethyl)-3-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]propan-1-one
CID 57641000
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(3S,4S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-2-(hydroxymethyl)-3-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]propan-1-one
CID 57641010
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(3R,4R)-6-ethyl-4,6-dihydroxyoxan-3-yl]-2-(hydroxymethyl)-3-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]propan-1-one
CID 57641016
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(3R,4S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-2-(hydroxymethyl)-3-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]propan-1-one
CID 57641027
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(3S,4R)-6-ethyl-4,6-dihydroxyoxan-3-yl]-2-(hydroxymethyl)-3-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]propan-1-one
CID 57641044

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methyl-1-[(4R,5R)-2,2,4-trimethyl-5-[(E,2S)-non-3-en-2-yl]-1,3-dioxolan-4-yl]pentan-3-one?
The IUPAC name of (2R,4R)-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methyl-1-[(4R,5R)-2,2,4-trimethyl-5-[(E,2S)-non-3-en-2-yl]-1,3-dioxolan-4-yl]pentan-3-one (CID 14430706) is (2R,4R)-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methyl-1-[(4R,5R)-2,2,4-trimethyl-5-[(E,2S)-non-3-en-2-yl]-1,3-dioxolan-4-yl]pentan-3-one.
What is the SMILES notation for (2R,4R)-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methyl-1-[(4R,5R)-2,2,4-trimethyl-5-[(E,2S)-non-3-en-2-yl]-1,3-dioxolan-4-yl]pentan-3-one?
The canonical SMILES for (2R,4R)-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methyl-1-[(4R,5R)-2,2,4-trimethyl-5-[(E,2S)-non-3-en-2-yl]-1,3-dioxolan-4-yl]pentan-3-one is CCCCC/C=C/[C@H](C)[C@H]1OC(C)(C)O[C@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@H]1OC(C)(C)O[C@H](CC)[C@@]1(C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,4R)-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methyl-1-[(4R,5R)-2,2,4-trimethyl-5-[(E,2S)-non-3-en-2-yl]-1,3-dioxolan-4-yl]pentan-3-one?
The InChIKey is CTPOAHMYJDBQDE-TWOXBCCMSA-N. The full InChI is InChI=1S/C36H68O6Si/c1-17-19-20-21-22-23-25(3)30-35(13,41-34(11,12)39-30)24-26(4)29(37)27(5)31-36(14,42-43(15,16)32(6,7)8)28(18-2)38-33(9,10)40-31/h22-23,25-28,30-31H,17-21,24H2,1-16H3/b23-22+/t25-,26+,27-,28+,30+,31+,35+,36+/m0/s1.
What are the key properties of (2R,4R)-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methyl-1-[(4R,5R)-2,2,4-trimethyl-5-[(E,2S)-non-3-en-2-yl]-1,3-dioxolan-4-yl]pentan-3-one?
(2R,4R)-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methyl-1-[(4R,5R)-2,2,4-trimethyl-5-[(E,2S)-non-3-en-2-yl]-1,3-dioxolan-4-yl]pentan-3-one has a molecular weight of 625.02 g/mol, XLogP of 9.61, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-[(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methyl-1-[(4R,5R)-2,2,4-trimethyl-5-[(E,2S)-non-3-en-2-yl]-1,3-dioxolan-4-yl]pentan-3-one is sourced from PubChem (CID 14430706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).