(3R,4S,7S,9R,11R)-3-ethenyl-9-[(2R)-2-phenylcyclohexyl]oxy-5,5-di(propan-2-yl)-2,6,10-trioxa-1-aza-5-silatricyclo[5.3.1.04,11]undecane

C26H39NO4Si — CID 134845849

IUPAC(3R,4S,7S,9R,11R)-3-ethenyl-9-[(2R)-2-phenylcyclohexyl]oxy-5,5-di(propan-2-yl)-2,6,10-trioxa-1-aza-5-silatricyclo[5.3.1.04,11]undecane
SMILESC=C[C@H]1ON2O[C@@H](OC3CCCC[C@@H]3c3ccccc3)C[C@@H]3O[Si](C(C)C)(C(C)C)[C@H]1[C@@H]32
InChIInChI=1S/C26H39NO4Si/c1-6-21-26-25-23(31-32(26,17(2)3)18(4)5)16-24(30-27(25)29-21)28-22-15-11-10-14-20(22)19-12-8-7-9-13-19/h6-9,12-13,17-18,20-26H,1,10-11,14-16H2,2-5H3/t20-,21-,22?,23+,24-,25-,26-/m1/s1
InChIKeyRUGIQJNQFNFNCU-ZWQBQKEXSA-N
MW457.69 g/mol
LogP6.10
Rot. Bonds6

About (3R,4S,7S,9R,11R)-3-ethenyl-9-[(2R)-2-phenylcyclohexyl]oxy-5,5-di(propan-2-yl)-2,6,10-trioxa-1-aza-5-silatricyclo[5.3.1.04,11]undecane

(3R,4S,7S,9R,11R)-3-ethenyl-9-[(2R)-2-phenylcyclohexyl]oxy-5,5-di(propan-2-yl)-2,6,10-trioxa-1-aza-5-silatricyclo[5.3.1.04,11]undecane (PubChem CID 134845849) has the molecular formula C26H39NO4Si and a molecular weight of 457.69 g/mol. Its IUPAC name is (3R,4S,7S,9R,11R)-3-ethenyl-9-[(2R)-2-phenylcyclohexyl]oxy-5,5-di(propan-2-yl)-2,6,10-trioxa-1-aza-5-silatricyclo[5.3.1.04,11]undecane.

Molecular Properties

Compound Name(3R,4S,7S,9R,11R)-3-ethenyl-9-[(2R)-2-phenylcyclohexyl]oxy-5,5-di(propan-2-yl)-2,6,10-trioxa-1-aza-5-silatricyclo[5.3.1.04,11]undecane
PubChem CID134845849
Molecular FormulaC26H39NO4Si
Molecular Weight457.69 g/mol
Exact Mass457.26
IUPAC Name(3R,4S,7S,9R,11R)-3-ethenyl-9-[(2R)-2-phenylcyclohexyl]oxy-5,5-di(propan-2-yl)-2,6,10-trioxa-1-aza-5-silatricyclo[5.3.1.04,11]undecane
SMILESC=C[C@H]1ON2O[C@@H](OC3CCCC[C@@H]3c3ccccc3)C[C@@H]3O[Si](C(C)C)(C(C)C)[C@H]1[C@@H]32
InChIInChI=1S/C26H39NO4Si/c1-6-21-26-25-23(31-32(26,17(2)3)18(4)5)16-24(30-27(25)29-21)28-22-15-11-10-14-20(22)19-12-8-7-9-13-19/h6-9,12-13,17-18,20-26H,1,10-11,14-16H2,2-5H3/t20-,21-,22?,23+,24-,25-,26-/m1/s1
InChIKeyRUGIQJNQFNFNCU-ZWQBQKEXSA-N
XLogP6.10
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.69
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,4S,7S,9R,11R)-3-ethenyl-9-[(2R)-2-phenylcyclohexyl]oxy-5,5-di(propan-2-yl)-2,6,10-trioxa-1-aza-5-silatricyclo[5.3.1.04,11]undecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-1-[(3R,4S,7S,9R,11R)-9-[(1S,2R)-2-phenylcyclohexyl]oxy-5,5-di(propan-2-yl)-2,6,10-trioxa-1-aza-5-silatricyclo[5.3.1.04,11]undecan-3-yl]ethane-1,2-diol
CID 10929086
propan-2-yl (3R,4R,7R,9S,11S)-5-hydroxy-9-[(1S,2R)-2-phenylcyclohexyl]oxy-2,6,10-trioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate
CID 11037444
[(1S,2R)-2-prop-2-enoxycyclohexyl]benzene
CID 11264404
propan-2-yl (3R,4R,7S,8S,9S,11R)-8-[dimethyl(phenyl)silyl]-5-hydroxy-9-[(1R,2S)-2-phenylcyclohexyl]oxy-2,6,10-trioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate
CID 11071850
[(1S,2R,7R,8R,9R)-2-[(1R,2S)-2-phenylcyclohexyl]oxy-3,5-dioxa-4-azatricyclo[5.2.1.04,8]decan-9-yl] benzoate
CID 10717742
[(1R,2S)-2-buta-1,3-dien-2-yloxycyclohexyl]benzene
CID 102426491
[(3R,4R,6S)-3-ethenyl-6-phenyl-2,2-di(propan-2-yl)oxasilinan-4-yl]oxy-trimethylsilane
CID 102519223
[2-(1-bromo-2-methylpropyl)cyclohexyl]benzene
CID 105403875
[(1S,2R)-2-prop-2-enylcyclohexyl]benzene
CID 101198941
(2-phenylcyclohexyl) formate
CID 87286934
(2R,3aR,4R,6S)-2,6-diethoxy-4-phenyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine
CID 15399965
[(1R,2R)-2-phenylcyclohexyl] [(1S,2R)-2-phenylcyclohexyl] [(1S,2S)-2-phenylcyclohexyl] borate
CID 125124690

Frequently Asked Questions

What is the IUPAC name of (3R,4S,7S,9R,11R)-3-ethenyl-9-[(2R)-2-phenylcyclohexyl]oxy-5,5-di(propan-2-yl)-2,6,10-trioxa-1-aza-5-silatricyclo[5.3.1.04,11]undecane?
The IUPAC name of (3R,4S,7S,9R,11R)-3-ethenyl-9-[(2R)-2-phenylcyclohexyl]oxy-5,5-di(propan-2-yl)-2,6,10-trioxa-1-aza-5-silatricyclo[5.3.1.04,11]undecane (CID 134845849) is (3R,4S,7S,9R,11R)-3-ethenyl-9-[(2R)-2-phenylcyclohexyl]oxy-5,5-di(propan-2-yl)-2,6,10-trioxa-1-aza-5-silatricyclo[5.3.1.04,11]undecane.
What is the SMILES notation for (3R,4S,7S,9R,11R)-3-ethenyl-9-[(2R)-2-phenylcyclohexyl]oxy-5,5-di(propan-2-yl)-2,6,10-trioxa-1-aza-5-silatricyclo[5.3.1.04,11]undecane?
The canonical SMILES for (3R,4S,7S,9R,11R)-3-ethenyl-9-[(2R)-2-phenylcyclohexyl]oxy-5,5-di(propan-2-yl)-2,6,10-trioxa-1-aza-5-silatricyclo[5.3.1.04,11]undecane is C=C[C@H]1ON2O[C@@H](OC3CCCC[C@@H]3c3ccccc3)C[C@@H]3O[Si](C(C)C)(C(C)C)[C@H]1[C@@H]32.
What is the InChIKey of (3R,4S,7S,9R,11R)-3-ethenyl-9-[(2R)-2-phenylcyclohexyl]oxy-5,5-di(propan-2-yl)-2,6,10-trioxa-1-aza-5-silatricyclo[5.3.1.04,11]undecane?
The InChIKey is RUGIQJNQFNFNCU-ZWQBQKEXSA-N. The full InChI is InChI=1S/C26H39NO4Si/c1-6-21-26-25-23(31-32(26,17(2)3)18(4)5)16-24(30-27(25)29-21)28-22-15-11-10-14-20(22)19-12-8-7-9-13-19/h6-9,12-13,17-18,20-26H,1,10-11,14-16H2,2-5H3/t20-,21-,22?,23+,24-,25-,26-/m1/s1.
What are the key properties of (3R,4S,7S,9R,11R)-3-ethenyl-9-[(2R)-2-phenylcyclohexyl]oxy-5,5-di(propan-2-yl)-2,6,10-trioxa-1-aza-5-silatricyclo[5.3.1.04,11]undecane?
(3R,4S,7S,9R,11R)-3-ethenyl-9-[(2R)-2-phenylcyclohexyl]oxy-5,5-di(propan-2-yl)-2,6,10-trioxa-1-aza-5-silatricyclo[5.3.1.04,11]undecane has a molecular weight of 457.69 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,7S,9R,11R)-3-ethenyl-9-[(2R)-2-phenylcyclohexyl]oxy-5,5-di(propan-2-yl)-2,6,10-trioxa-1-aza-5-silatricyclo[5.3.1.04,11]undecane is sourced from PubChem (CID 134845849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).