[(3R,4R)-4-methylhex-5-en-3-yl] (2R,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-oxoheptanoate

C23H44O4Si — CID 24807199

IUPAC[(3R,4R)-4-methylhex-5-en-3-yl] (2R,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-oxoheptanoate
SMILESC=C[C@@H](C)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@@H](C)C=O
InChIInChI=1S/C23H44O4Si/c1-12-17(4)20(13-2)26-22(25)19(6)21(18(5)14-16(3)15-24)27-28(10,11)23(7,8)9/h12,15-21H,1,13-14H2,2-11H3/t16-,17-,18+,19-,20-,21+/m1/s1
InChIKeyLVJPQXFWZRIXBD-RZTRGMPVSA-N
MW412.69 g/mol
LogP6.02
Rot. Bonds12

About [(3R,4R)-4-methylhex-5-en-3-yl] (2R,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-oxoheptanoate

[(3R,4R)-4-methylhex-5-en-3-yl] (2R,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-oxoheptanoate (PubChem CID 24807199) has the molecular formula C23H44O4Si and a molecular weight of 412.69 g/mol. Its IUPAC name is [(3R,4R)-4-methylhex-5-en-3-yl] (2R,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-oxoheptanoate.

Molecular Properties

Compound Name[(3R,4R)-4-methylhex-5-en-3-yl] (2R,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-oxoheptanoate
PubChem CID24807199
Molecular FormulaC23H44O4Si
Molecular Weight412.69 g/mol
Exact Mass412.30
IUPAC Name[(3R,4R)-4-methylhex-5-en-3-yl] (2R,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-oxoheptanoate
SMILESC=C[C@@H](C)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@@H](C)C=O
InChIInChI=1S/C23H44O4Si/c1-12-17(4)20(13-2)26-22(25)19(6)21(18(5)14-16(3)15-24)27-28(10,11)23(7,8)9/h12,15-21H,1,13-14H2,2-11H3/t16-,17-,18+,19-,20-,21+/m1/s1
InChIKeyLVJPQXFWZRIXBD-RZTRGMPVSA-N
XLogP6.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.69
LogP ≤ 56.02
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'}

Analyze [(3R,4R)-4-methylhex-5-en-3-yl] (2R,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-oxoheptanoate with MolForge

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Related Compounds

(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-prop-2-enyloxan-2-one
CID 11150688
(E,3R,4R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-4,6-dimethyldec-8-enal
CID 10882441
Ethyl 2,6-dimethyl-2-prop-2-enyl-3-triethylsilyloxyhept-6-enoate
CID 10893618
(4R,5S,8S)-8-[(2R)-but-3-en-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-5-methyloxocan-2-one
CID 10914388
1-[(2S,3R,6S)-6-prop-2-enyl-2-[2-tri(propan-2-yl)silyloxyethyl]oxan-3-yl]ethanone
CID 11624849
[(4R,6R,9R)-6-acetyl-9-methyl-8-oxo-10-tri(propan-2-yl)silyloxydec-1-en-4-yl] 2,2-dimethylpropanoate
CID 134848352
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,4R)-4-(3-methylbut-3-enyl)-6-oxooxan-3-yl]propanal
CID 134941847
(4S,5S,6S)-6-ethyl-5-methyl-4-prop-2-enyl-4-trimethylsilyloxyoxan-2-one
CID 134966756
tert-butyl 2-[(1S,5R)-5-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxopropyl]cyclopent-2-en-1-yl]acetate
CID 71479948
tert-butyl 2-[(1R,5S)-5-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxopropyl]cyclopent-2-en-1-yl]acetate
CID 71480061
Diethyl 2-[7-[tert-butyl(dimethyl)silyl]oxyoct-1-en-3-yl]propanedioate
CID 53878703
(3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(2S,3Z)-5-methylhexa-3,5-dien-2-yl]oxan-2-one
CID 59891867

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-methylhex-5-en-3-yl] (2R,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-oxoheptanoate?
The IUPAC name of [(3R,4R)-4-methylhex-5-en-3-yl] (2R,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-oxoheptanoate (CID 24807199) is [(3R,4R)-4-methylhex-5-en-3-yl] (2R,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-oxoheptanoate.
What is the SMILES notation for [(3R,4R)-4-methylhex-5-en-3-yl] (2R,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-oxoheptanoate?
The canonical SMILES for [(3R,4R)-4-methylhex-5-en-3-yl] (2R,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-oxoheptanoate is C=C[C@@H](C)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@@H](C)C=O.
What is the InChIKey of [(3R,4R)-4-methylhex-5-en-3-yl] (2R,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-oxoheptanoate?
The InChIKey is LVJPQXFWZRIXBD-RZTRGMPVSA-N. The full InChI is InChI=1S/C23H44O4Si/c1-12-17(4)20(13-2)26-22(25)19(6)21(18(5)14-16(3)15-24)27-28(10,11)23(7,8)9/h12,15-21H,1,13-14H2,2-11H3/t16-,17-,18+,19-,20-,21+/m1/s1.
What are the key properties of [(3R,4R)-4-methylhex-5-en-3-yl] (2R,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-oxoheptanoate?
[(3R,4R)-4-methylhex-5-en-3-yl] (2R,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-oxoheptanoate has a molecular weight of 412.69 g/mol, XLogP of 6.02, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-methylhex-5-en-3-yl] (2R,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-oxoheptanoate is sourced from PubChem (CID 24807199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).