ethyl (E,4R,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5-bis(triethylsilyloxy)non-2-en-8-ynoate

C30H60O5Si3 — CID 46933711

IUPACethyl (E,4R,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5-bis(triethylsilyloxy)non-2-en-8-ynoate
SMILESC#C[C@@H](C[C@@H](O[Si](CC)(CC)CC)[C@@](C)(/C=C/C(=O)OCC)O[Si](CC)(CC)CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H60O5Si3/c1-15-26(33-36(13,14)29(9,10)11)25-27(34-37(17-3,18-4)19-5)30(12,24-23-28(31)32-16-2)35-38(20-6,21-7)22-8/h1,23-24,26-27H,16-22,25H2,2-14H3/b24-23+/t26-,27+,30+/m0/s1
InChIKeyAOLONODQJTVAFY-HKWRZXGVSA-N
MW585.06 g/mol
LogP8.69
Rot. Bonds18

About ethyl (E,4R,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5-bis(triethylsilyloxy)non-2-en-8-ynoate

ethyl (E,4R,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5-bis(triethylsilyloxy)non-2-en-8-ynoate (PubChem CID 46933711) has the molecular formula C30H60O5Si3 and a molecular weight of 585.06 g/mol. Its IUPAC name is ethyl (E,4R,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5-bis(triethylsilyloxy)non-2-en-8-ynoate.

Molecular Properties

Compound Nameethyl (E,4R,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5-bis(triethylsilyloxy)non-2-en-8-ynoate
PubChem CID46933711
Molecular FormulaC30H60O5Si3
Molecular Weight585.06 g/mol
Exact Mass584.37
IUPAC Nameethyl (E,4R,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5-bis(triethylsilyloxy)non-2-en-8-ynoate
SMILESC#C[C@@H](C[C@@H](O[Si](CC)(CC)CC)[C@@](C)(/C=C/C(=O)OCC)O[Si](CC)(CC)CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H60O5Si3/c1-15-26(33-36(13,14)29(9,10)11)25-27(34-37(17-3,18-4)19-5)30(12,24-23-28(31)32-16-2)35-38(20-6,21-7)22-8/h1,23-24,26-27H,16-22,25H2,2-14H3/b24-23+/t26-,27+,30+/m0/s1
InChIKeyAOLONODQJTVAFY-HKWRZXGVSA-N
XLogP8.69
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.06
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (E,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-2-enoate
CID 11080521
(2R)-2-[(E,3R,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,4,7-tris(triethylsilyloxy)hept-1-enyl]-2,3-dihydropyran-6-one
CID 49788386
[(2R,3S)-3-methyloct-6-yn-2-yl] (E,4R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4-triethylsilyloxydec-2-en-8-ynoate
CID 122375846
(3E,5R,8S,13S,14R)-8-[tert-butyl(dimethyl)silyl]oxy-5,13,14-trimethyl-5-triethylsilyloxy-1-oxacyclotetradec-3-en-9-yn-2-one
CID 122375848
2-[(E,3R,4R)-3-methyl-6-oxo-3,4-bis(triethylsilyloxy)oct-1-en-7-ynyl]-2,3-dihydropyran-6-one
CID 134831938
ethyl (E,4S,5S,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylhept-2-enoate
CID 134845345
[(2R)-pent-4-en-2-yl] (2E,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]nona-2,8-dienoate
CID 10917850
Ethyl (4R,5S,2E)-5,7-bis(tert-butyldimethylsilyloxy)-4-methylhept-2-enoate
CID 11373806
5(s),7(s),8-Tris-(tert-butyl-dimethyl-silanyloxy)-4(r)-methyl-oct-2-enoic acid ethyl ester
CID 87286989
ethyl (4R,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylhept-2-enoate
CID 91549548
Butyl 4,6-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-en-8-ynoate
CID 140212054
tert-butyl (E,5S,6R)-6-methyl-5,7-bis(triethylsilyloxy)hept-2-enoate
CID 141524577

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5-bis(triethylsilyloxy)non-2-en-8-ynoate?
The IUPAC name of ethyl (E,4R,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5-bis(triethylsilyloxy)non-2-en-8-ynoate (CID 46933711) is ethyl (E,4R,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5-bis(triethylsilyloxy)non-2-en-8-ynoate.
What is the SMILES notation for ethyl (E,4R,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5-bis(triethylsilyloxy)non-2-en-8-ynoate?
The canonical SMILES for ethyl (E,4R,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5-bis(triethylsilyloxy)non-2-en-8-ynoate is C#C[C@@H](C[C@@H](O[Si](CC)(CC)CC)[C@@](C)(/C=C/C(=O)OCC)O[Si](CC)(CC)CC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (E,4R,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5-bis(triethylsilyloxy)non-2-en-8-ynoate?
The InChIKey is AOLONODQJTVAFY-HKWRZXGVSA-N. The full InChI is InChI=1S/C30H60O5Si3/c1-15-26(33-36(13,14)29(9,10)11)25-27(34-37(17-3,18-4)19-5)30(12,24-23-28(31)32-16-2)35-38(20-6,21-7)22-8/h1,23-24,26-27H,16-22,25H2,2-14H3/b24-23+/t26-,27+,30+/m0/s1.
What are the key properties of ethyl (E,4R,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5-bis(triethylsilyloxy)non-2-en-8-ynoate?
ethyl (E,4R,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5-bis(triethylsilyloxy)non-2-en-8-ynoate has a molecular weight of 585.06 g/mol, XLogP of 8.69, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5-bis(triethylsilyloxy)non-2-en-8-ynoate is sourced from PubChem (CID 46933711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).