prop-2-enyl (Z,4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4,5,7-tris(phenylmethoxy)-2-(phenylmethoxycarbonylamino)hept-2-enoate

C45H55NO8Si — CID 11343234

IUPACprop-2-enyl (Z,4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4,5,7-tris(phenylmethoxy)-2-(phenylmethoxycarbonylamino)hept-2-enoate
SMILESC=CCOC(=O)/C(=C/[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)O[Si](C)(C)C(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C45H55NO8Si/c1-7-28-50-43(47)39(46-44(48)53-33-38-26-18-11-19-27-38)29-40(51-31-36-22-14-9-15-23-36)42(52-32-37-24-16-10-17-25-37)41(54-55(5,6)45(2,3)4)34-49-30-35-20-12-8-13-21-35/h7-27,29,40-42H,1,28,30-34H2,2-6H3,(H,46,48)/b39-29-/t40-,41-,42+/m1/s1
InChIKeyNJLZLFICRGKSBU-KSCCORGCSA-N
MW766.02 g/mol
LogP9.30
Rot. Bonds21

About prop-2-enyl (Z,4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4,5,7-tris(phenylmethoxy)-2-(phenylmethoxycarbonylamino)hept-2-enoate

prop-2-enyl (Z,4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4,5,7-tris(phenylmethoxy)-2-(phenylmethoxycarbonylamino)hept-2-enoate (PubChem CID 11343234) has the molecular formula C45H55NO8Si and a molecular weight of 766.02 g/mol. Its IUPAC name is prop-2-enyl (Z,4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4,5,7-tris(phenylmethoxy)-2-(phenylmethoxycarbonylamino)hept-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl (Z,4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4,5,7-tris(phenylmethoxy)-2-(phenylmethoxycarbonylamino)hept-2-enoate
PubChem CID11343234
Molecular FormulaC45H55NO8Si
Molecular Weight766.02 g/mol
Exact Mass765.37
IUPAC Nameprop-2-enyl (Z,4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4,5,7-tris(phenylmethoxy)-2-(phenylmethoxycarbonylamino)hept-2-enoate
SMILESC=CCOC(=O)/C(=C/[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)O[Si](C)(C)C(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C45H55NO8Si/c1-7-28-50-43(47)39(46-44(48)53-33-38-26-18-11-19-27-38)29-40(51-31-36-22-14-9-15-23-36)42(52-32-37-24-16-10-17-25-37)41(54-55(5,6)45(2,3)4)34-49-30-35-20-12-8-13-21-35/h7-27,29,40-42H,1,28,30-34H2,2-6H3,(H,46,48)/b39-29-/t40-,41-,42+/m1/s1
InChIKeyNJLZLFICRGKSBU-KSCCORGCSA-N
XLogP9.30
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.02
LogP ≤ 59.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-phenylmethoxybutanoate
CID 164887761
(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)hex-2-en-1-ol
CID 102359396
tert-butyl-dimethyl-[(2S,3S)-2-methyl-1-phenylmethoxyhex-5-en-3-yl]oxysilane
CID 10969702
methyl (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4-methyl-6-phenylmethoxyhexanoate
CID 15449425
methyl (E,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylmethoxyhept-3-enoate
CID 134881146
[(5R,6S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-bis(phenylmethoxy)deca-1,9-dien-5-yl] acetate
CID 10697681
prop-2-enyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethyloctadecanoyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoate
CID 11412040
tert-butyl-dimethyl-[(2S,3R)-3-phenylmethoxypent-4-en-2-yl]oxysilane
CID 73333549
tert-butyl-dimethyl-[(2S,3S)-3-phenylmethoxypent-4-en-2-yl]oxysilane
CID 73333550
4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-phenylmethoxypentan-2-one
CID 85424805
tert-butyl-[(2S)-1-fluoro-3-phenylmethoxypropan-2-yl]oxy-dimethylsilane
CID 140735332
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypentanal
CID 102255365

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (Z,4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4,5,7-tris(phenylmethoxy)-2-(phenylmethoxycarbonylamino)hept-2-enoate?
The IUPAC name of prop-2-enyl (Z,4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4,5,7-tris(phenylmethoxy)-2-(phenylmethoxycarbonylamino)hept-2-enoate (CID 11343234) is prop-2-enyl (Z,4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4,5,7-tris(phenylmethoxy)-2-(phenylmethoxycarbonylamino)hept-2-enoate.
What is the SMILES notation for prop-2-enyl (Z,4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4,5,7-tris(phenylmethoxy)-2-(phenylmethoxycarbonylamino)hept-2-enoate?
The canonical SMILES for prop-2-enyl (Z,4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4,5,7-tris(phenylmethoxy)-2-(phenylmethoxycarbonylamino)hept-2-enoate is C=CCOC(=O)/C(=C/[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)O[Si](C)(C)C(C)(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of prop-2-enyl (Z,4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4,5,7-tris(phenylmethoxy)-2-(phenylmethoxycarbonylamino)hept-2-enoate?
The InChIKey is NJLZLFICRGKSBU-KSCCORGCSA-N. The full InChI is InChI=1S/C45H55NO8Si/c1-7-28-50-43(47)39(46-44(48)53-33-38-26-18-11-19-27-38)29-40(51-31-36-22-14-9-15-23-36)42(52-32-37-24-16-10-17-25-37)41(54-55(5,6)45(2,3)4)34-49-30-35-20-12-8-13-21-35/h7-27,29,40-42H,1,28,30-34H2,2-6H3,(H,46,48)/b39-29-/t40-,41-,42+/m1/s1.
What are the key properties of prop-2-enyl (Z,4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4,5,7-tris(phenylmethoxy)-2-(phenylmethoxycarbonylamino)hept-2-enoate?
prop-2-enyl (Z,4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4,5,7-tris(phenylmethoxy)-2-(phenylmethoxycarbonylamino)hept-2-enoate has a molecular weight of 766.02 g/mol, XLogP of 9.30, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (Z,4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4,5,7-tris(phenylmethoxy)-2-(phenylmethoxycarbonylamino)hept-2-enoate is sourced from PubChem (CID 11343234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).