[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxyphenyl)cyclohex-2-en-1-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C26H41NO6Si — CID 10648817

IUPAC[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxyphenyl)cyclohex-2-en-1-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCOc1ccccc1C1=CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C26H41NO6Si/c1-25(2,3)32-24(29)27-17-22(28)31-23-19(18-13-10-11-15-20(18)30-7)14-12-16-21(23)33-34(8,9)26(4,5)6/h10-11,13-15,21,23H,12,16-17H2,1-9H3,(H,27,29)/t21-,23+/m0/s1
InChIKeyIKUOQNJDZBLVQK-JTHBVZDNSA-N
MW491.70 g/mol
LogP5.70
Rot. Bonds7

About [(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxyphenyl)cyclohex-2-en-1-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxyphenyl)cyclohex-2-en-1-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 10648817) has the molecular formula C26H41NO6Si and a molecular weight of 491.70 g/mol. Its IUPAC name is [(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxyphenyl)cyclohex-2-en-1-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxyphenyl)cyclohex-2-en-1-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID10648817
Molecular FormulaC26H41NO6Si
Molecular Weight491.70 g/mol
Exact Mass491.27
IUPAC Name[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxyphenyl)cyclohex-2-en-1-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCOc1ccccc1C1=CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C26H41NO6Si/c1-25(2,3)32-24(29)27-17-22(28)31-23-19(18-13-10-11-15-20(18)30-7)14-12-16-21(23)33-34(8,9)26(4,5)6/h10-11,13-15,21,23H,12,16-17H2,1-9H3,(H,27,29)/t21-,23+/m0/s1
InChIKeyIKUOQNJDZBLVQK-JTHBVZDNSA-N
XLogP5.70
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.70
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(E)-2-[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclohex-2-en-1-yl]oxy-2-hydroxyethenyl]carbamate
CID 10790200
tert-butyl N-[2-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 71279113
benzyl N-[2-[(5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxycyclohexen-1-yl]ethyl]carbamate
CID 139249222
tert-butyl N-[(2-methoxybenzoyl)-methylamino]carbamate
CID 178112451
tert-butyl N-[2-[2-[[2-(2-methoxyphenyl)acetyl]amino]ethylamino]-2-oxoethyl]carbamate
CID 108916244
tert-butyl N-[(2-methoxyphenyl)methyl]carbamate;hydrochloride
CID 174676513
tert-butyl N-[3-[[(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]amino]-3-oxopropyl]carbamate
CID 95331057
tert-butyl N-[3-[[(1R,2R)-2-(2-methoxyphenyl)cyclopropyl]amino]-3-oxopropyl]carbamate
CID 95331056
tert-butyl 3-[3-(2-methoxyphenyl)cyclohept-3-en-1-yl]propanoate
CID 123419260
tert-butyl N-[3-[[1-(2-methoxybenzoyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108548229
tert-butyl N-[4-(2,6-dimethoxyphenyl)-4-oxobutyl]carbamate
CID 102544236
tert-butyl N-[2-[3-[[2-(2-methoxyphenoxy)acetyl]amino]propylamino]-2-oxoethyl]carbamate
CID 108918782

Frequently Asked Questions

What is the IUPAC name of [(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxyphenyl)cyclohex-2-en-1-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of [(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxyphenyl)cyclohex-2-en-1-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 10648817) is [(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxyphenyl)cyclohex-2-en-1-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for [(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxyphenyl)cyclohex-2-en-1-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for [(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxyphenyl)cyclohex-2-en-1-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is COc1ccccc1C1=CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of [(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxyphenyl)cyclohex-2-en-1-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is IKUOQNJDZBLVQK-JTHBVZDNSA-N. The full InChI is InChI=1S/C26H41NO6Si/c1-25(2,3)32-24(29)27-17-22(28)31-23-19(18-13-10-11-15-20(18)30-7)14-12-16-21(23)33-34(8,9)26(4,5)6/h10-11,13-15,21,23H,12,16-17H2,1-9H3,(H,27,29)/t21-,23+/m0/s1.
What are the key properties of [(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxyphenyl)cyclohex-2-en-1-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
[(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxyphenyl)cyclohex-2-en-1-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 491.70 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxyphenyl)cyclohex-2-en-1-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 10648817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).