[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxycarbonylamino)-2-(phenylmethoxymethyl)hex-3-enoate

C44H61NO6Si — CID 102412224

IUPAC[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxycarbonylamino)-2-(phenylmethoxymethyl)hex-3-enoate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)[C@@](/C=C/CCO[Si](C)(C)C(C)(C)C)(COCc2ccccc2)NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C44H61NO6Si/c1-34-26-27-38(43(5,6)37-24-16-11-17-25-37)39(30-34)51-40(46)44(33-48-31-35-20-12-9-13-21-35,28-18-19-29-50-52(7,8)42(2,3)4)45-41(47)49-32-36-22-14-10-15-23-36/h9-18,20-25,28,34,38-39H,19,26-27,29-33H2,1-8H3,(H,45,47)/b28-18+/t34-,38-,39-,44-/m1/s1
InChIKeyWLHBKONKFDXINW-FANSFAIVSA-N
MW728.06 g/mol
LogP10.16
Rot. Bonds16

About [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxycarbonylamino)-2-(phenylmethoxymethyl)hex-3-enoate

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxycarbonylamino)-2-(phenylmethoxymethyl)hex-3-enoate (PubChem CID 102412224) has the molecular formula C44H61NO6Si and a molecular weight of 728.06 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxycarbonylamino)-2-(phenylmethoxymethyl)hex-3-enoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxycarbonylamino)-2-(phenylmethoxymethyl)hex-3-enoate
PubChem CID102412224
Molecular FormulaC44H61NO6Si
Molecular Weight728.06 g/mol
Exact Mass727.43
IUPAC Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxycarbonylamino)-2-(phenylmethoxymethyl)hex-3-enoate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)[C@@](/C=C/CCO[Si](C)(C)C(C)(C)C)(COCc2ccccc2)NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C44H61NO6Si/c1-34-26-27-38(43(5,6)37-24-16-11-17-25-37)39(30-34)51-40(46)44(33-48-31-35-20-12-9-13-21-35,28-18-19-29-50-52(7,8)42(2,3)4)45-41(47)49-32-36-22-14-10-15-23-36/h9-18,20-25,28,34,38-39H,19,26-27,29-33H2,1-8H3,(H,45,47)/b28-18+/t34-,38-,39-,44-/m1/s1
InChIKeyWLHBKONKFDXINW-FANSFAIVSA-N
XLogP10.16
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.06
LogP ≤ 510.16
H-Bond Donors ≤ 51
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'}

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Related Compounds

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-2-methylpropanoate
CID 10694870
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-2-[5-(phenylmethoxymethyl)furan-2-yl]acetate
CID 101422158
[(1S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate
CID 57243297
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-(furan-2-yl)-2-hydroxy-4-oxobutanoate
CID 11269534
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxobutanoate
CID 11088396
benzyl N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxycarbonylamino]cyclohexyl]carbamate
CID 142754448
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-bromoacetate
CID 11121741
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,3-bis(tert-butylamino)propanoate
CID 5255286
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxopropanoate
CID 13141742
benzyl N-[(1S,2R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]carbamate
CID 148595263
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-ethyl-5-hydroxy-2-(2-hydroxyethyl)pentanoate
CID 11014972
cis-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,5R)-2-oxo-5-(5-phenylmethoxypent-1-en-2-yl)cyclopentane-1-carboxylate
CID 11975031

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxycarbonylamino)-2-(phenylmethoxymethyl)hex-3-enoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxycarbonylamino)-2-(phenylmethoxymethyl)hex-3-enoate (CID 102412224) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxycarbonylamino)-2-(phenylmethoxymethyl)hex-3-enoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxycarbonylamino)-2-(phenylmethoxymethyl)hex-3-enoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxycarbonylamino)-2-(phenylmethoxymethyl)hex-3-enoate is C[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)[C@@](/C=C/CCO[Si](C)(C)C(C)(C)C)(COCc2ccccc2)NC(=O)OCc2ccccc2)C1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxycarbonylamino)-2-(phenylmethoxymethyl)hex-3-enoate?
The InChIKey is WLHBKONKFDXINW-FANSFAIVSA-N. The full InChI is InChI=1S/C44H61NO6Si/c1-34-26-27-38(43(5,6)37-24-16-11-17-25-37)39(30-34)51-40(46)44(33-48-31-35-20-12-9-13-21-35,28-18-19-29-50-52(7,8)42(2,3)4)45-41(47)49-32-36-22-14-10-15-23-36/h9-18,20-25,28,34,38-39H,19,26-27,29-33H2,1-8H3,(H,45,47)/b28-18+/t34-,38-,39-,44-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxycarbonylamino)-2-(phenylmethoxymethyl)hex-3-enoate?
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxycarbonylamino)-2-(phenylmethoxymethyl)hex-3-enoate has a molecular weight of 728.06 g/mol, XLogP of 10.16, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxycarbonylamino)-2-(phenylmethoxymethyl)hex-3-enoate is sourced from PubChem (CID 102412224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).