ethyl (2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-3-hydroxy-4-phenylmethoxyhept-6-enoate

C24H38O5Si — CID 102125508

IUPACethyl (2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-3-hydroxy-4-phenylmethoxyhept-6-enoate
SMILESC=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OCc1ccccc1)[C@H](O)[C@H](C=C)C(=O)OCC
InChIInChI=1S/C24H38O5Si/c1-9-19(23(26)27-11-3)21(25)22(28-17-18-15-13-12-14-16-18)20(10-2)29-30(7,8)24(4,5)6/h9-10,12-16,19-22,25H,1-2,11,17H2,3-8H3/t19-,20-,21+,22-/m0/s1
InChIKeyKWLJKNIIZIWPRQ-KJJMTIBFSA-N
MW434.65 g/mol
LogP4.87
Rot. Bonds12

About ethyl (2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-3-hydroxy-4-phenylmethoxyhept-6-enoate

ethyl (2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-3-hydroxy-4-phenylmethoxyhept-6-enoate (PubChem CID 102125508) has the molecular formula C24H38O5Si and a molecular weight of 434.65 g/mol. Its IUPAC name is ethyl (2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-3-hydroxy-4-phenylmethoxyhept-6-enoate.

Molecular Properties

Compound Nameethyl (2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-3-hydroxy-4-phenylmethoxyhept-6-enoate
PubChem CID102125508
Molecular FormulaC24H38O5Si
Molecular Weight434.65 g/mol
Exact Mass434.25
IUPAC Nameethyl (2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-3-hydroxy-4-phenylmethoxyhept-6-enoate
SMILESC=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OCc1ccccc1)[C@H](O)[C@H](C=C)C(=O)OCC
InChIInChI=1S/C24H38O5Si/c1-9-19(23(26)27-11-3)21(25)22(28-17-18-15-13-12-14-16-18)20(10-2)29-30(7,8)24(4,5)6/h9-10,12-16,19-22,25H,1-2,11,17H2,3-8H3/t19-,20-,21+,22-/m0/s1
InChIKeyKWLJKNIIZIWPRQ-KJJMTIBFSA-N
XLogP4.87
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.65
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S,3R,4S,5S)-2-ethenyl-3-hydroxy-4,5-bis(phenylmethoxy)hept-6-enoate
CID 11560592
(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hexadecoxy-3-phenylmethoxyhex-5-enal
CID 101388981
(3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoct-1-en-3-ol
CID 46910423
[(5R,6S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-bis(phenylmethoxy)deca-1,9-dien-5-yl] acetate
CID 10697681
tert-butyl-dimethyl-[(3S,4S)-4-phenylmethoxypent-1-en-3-yl]oxysilane
CID 138976638
tert-butyl-dimethyl-[(2S,3S)-3-phenylmethoxypent-4-en-2-yl]oxysilane
CID 73333550
tert-butyl-dimethyl-[(2S,3R)-3-phenylmethoxypent-4-en-2-yl]oxysilane
CID 73333549
methyl (2R,3R,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-6,6-bis(ethylsulfanyl)-3-hydroxy-4,5-bis(phenylmethoxy)hexanoate
CID 101383914
dibenzyl 2-[(3S)-2-[tert-butyl(dimethyl)silyl]oxypenta-1,4-dien-3-yl]propanedioate
CID 134813788
(8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxyundec-10-en-6-yn-5-ol
CID 134841088
(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypent-4-en-2-ol
CID 101470111
(4R)-4-benzyl-3-[(2S,3R,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methyl-2-phenylmethoxyoct-7-enoyl]-1,3-oxazolidin-2-one
CID 11365094

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-3-hydroxy-4-phenylmethoxyhept-6-enoate?
The IUPAC name of ethyl (2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-3-hydroxy-4-phenylmethoxyhept-6-enoate (CID 102125508) is ethyl (2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-3-hydroxy-4-phenylmethoxyhept-6-enoate.
What is the SMILES notation for ethyl (2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-3-hydroxy-4-phenylmethoxyhept-6-enoate?
The canonical SMILES for ethyl (2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-3-hydroxy-4-phenylmethoxyhept-6-enoate is C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OCc1ccccc1)[C@H](O)[C@H](C=C)C(=O)OCC.
What is the InChIKey of ethyl (2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-3-hydroxy-4-phenylmethoxyhept-6-enoate?
The InChIKey is KWLJKNIIZIWPRQ-KJJMTIBFSA-N. The full InChI is InChI=1S/C24H38O5Si/c1-9-19(23(26)27-11-3)21(25)22(28-17-18-15-13-12-14-16-18)20(10-2)29-30(7,8)24(4,5)6/h9-10,12-16,19-22,25H,1-2,11,17H2,3-8H3/t19-,20-,21+,22-/m0/s1.
What are the key properties of ethyl (2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-3-hydroxy-4-phenylmethoxyhept-6-enoate?
ethyl (2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-3-hydroxy-4-phenylmethoxyhept-6-enoate has a molecular weight of 434.65 g/mol, XLogP of 4.87, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-3-hydroxy-4-phenylmethoxyhept-6-enoate is sourced from PubChem (CID 102125508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).