(1R,3S,6R,7S,9R,12S,14R,19S)-17,17-ditert-butyl-6-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,8,13,16,18-pentaoxa-17-silatetracyclo[10.8.0.03,9.014,19]icosane

C38H56O7Si — CID 122207089

IUPAC(1R,3S,6R,7S,9R,12S,14R,19S)-17,17-ditert-butyl-6-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,8,13,16,18-pentaoxa-17-silatetracyclo[10.8.0.03,9.014,19]icosane
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@H]3CC[C@H]4O[C@@H](CCOCc5ccccc5)[C@H](OCc5ccccc5)CC[C@@H]4O[C@@H]3C[C@@H]2O1
InChIInChI=1S/C38H56O7Si/c1-37(2,3)46(38(4,5)6)41-26-36-35(45-46)23-34-32(44-36)20-19-30-31(43-34)18-17-29(40-25-28-15-11-8-12-16-28)33(42-30)21-22-39-24-27-13-9-7-10-14-27/h7-16,29-36H,17-26H2,1-6H3/t29-,30-,31+,32+,33+,34-,35+,36-/m1/s1
InChIKeyDQAIUUJXPNYDKP-RKNMUDQRSA-N
MW652.95 g/mol
LogP7.89
Rot. Bonds8

About (1R,3S,6R,7S,9R,12S,14R,19S)-17,17-ditert-butyl-6-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,8,13,16,18-pentaoxa-17-silatetracyclo[10.8.0.03,9.014,19]icosane

(1R,3S,6R,7S,9R,12S,14R,19S)-17,17-ditert-butyl-6-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,8,13,16,18-pentaoxa-17-silatetracyclo[10.8.0.03,9.014,19]icosane (PubChem CID 122207089) has the molecular formula C38H56O7Si and a molecular weight of 652.95 g/mol. Its IUPAC name is (1R,3S,6R,7S,9R,12S,14R,19S)-17,17-ditert-butyl-6-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,8,13,16,18-pentaoxa-17-silatetracyclo[10.8.0.03,9.014,19]icosane.

Molecular Properties

Compound Name(1R,3S,6R,7S,9R,12S,14R,19S)-17,17-ditert-butyl-6-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,8,13,16,18-pentaoxa-17-silatetracyclo[10.8.0.03,9.014,19]icosane
PubChem CID122207089
Molecular FormulaC38H56O7Si
Molecular Weight652.95 g/mol
Exact Mass652.38
IUPAC Name(1R,3S,6R,7S,9R,12S,14R,19S)-17,17-ditert-butyl-6-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,8,13,16,18-pentaoxa-17-silatetracyclo[10.8.0.03,9.014,19]icosane
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@H]3CC[C@H]4O[C@@H](CCOCc5ccccc5)[C@H](OCc5ccccc5)CC[C@@H]4O[C@@H]3C[C@@H]2O1
InChIInChI=1S/C38H56O7Si/c1-37(2,3)46(38(4,5)6)41-26-36-35(45-46)23-34-32(44-36)20-19-30-31(43-34)18-17-29(40-25-28-15-11-8-12-16-28)33(42-30)21-22-39-24-27-13-9-7-10-14-27/h7-16,29-36H,17-26H2,1-6H3/t29-,30-,31+,32+,33+,34-,35+,36-/m1/s1
InChIKeyDQAIUUJXPNYDKP-RKNMUDQRSA-N
XLogP7.89
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.95
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,3S,6R,7S,9R,12S,14R,19S)-17,17-ditert-butyl-6-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,8,13,16,18-pentaoxa-17-silatetracyclo[10.8.0.03,9.014,19]icosane 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

(2R,3S,6R,7S)-2-(hydroxymethyl)-6-phenylmethoxy-7-(2-phenylmethoxyethyl)oxepan-3-ol
CID 122207088
(1S,3R,8S,10R,12S,15Z)-6,6-ditert-butyl-12-[[(2R,3S,5R,6S)-3-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-2,5,7,11-tetraoxa-6-silatricyclo[8.6.0.03,8]hexadec-15-en-13-one
CID 11763978
[(2R,3S,6R,7S)-2-[[3-[[(4S,5R)-2,2-ditert-butyl-5-[diethyl(propan-2-yl)silyl]oxy-1,3,2-dioxasilinan-4-yl]methyl]-2-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-6-phenylmethoxy-7-(2-phenylmethoxyethyl)oxepan-3-yl]oxy-triethylsilane
CID 122207092
(1S,2S,4R,5R)-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]octane
CID 71725331
(1S,3R,5S,8S,9R,10R,11R)-9,10-bis(phenylmethoxy)-11-(phenylmethoxymethyl)-4,7,12-trioxatricyclo[6.4.0.03,5]dodecane
CID 10577393
(2S,3R,4aS,7S,9aR)-7-[(4-methoxyphenyl)methoxy]-6-methylidene-3-phenylmethoxy-2-(3-phenylmethoxypropyl)-2,3,4,4a,7,8,9,9a-octahydropyrano[3,2-b]oxepine
CID 122385504
(2S,3R,4S,6R)-2-(2-phenylethynyl)-3,4-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)oxane
CID 10984295
dimethyl-phenyl-[[(2S,5S)-5-(2-phenylmethoxyethyl)oxolan-2-yl]methyl]silane
CID 100983522
2-[(1R,3S,5R,6S,8R,10S,12R,13S)-12-methyl-13-phenylmethoxy-12-(2-phenylmethoxyethyl)-5-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]ethanol
CID 11193188
1-[(4aR,6R,7R,7aR)-2,2-ditert-butyl-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-3-benzoylpyrimidine-2,4-dione
CID 13009885
2-[(2S,3R,4S,6S)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl-trimethylsilane
CID 67584239
ethyl (1R,3S,5S,6R,7S)-9,9-ditert-butyl-6-phenylmethoxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 11397088

Frequently Asked Questions

What is the IUPAC name of (1R,3S,6R,7S,9R,12S,14R,19S)-17,17-ditert-butyl-6-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,8,13,16,18-pentaoxa-17-silatetracyclo[10.8.0.03,9.014,19]icosane?
The IUPAC name of (1R,3S,6R,7S,9R,12S,14R,19S)-17,17-ditert-butyl-6-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,8,13,16,18-pentaoxa-17-silatetracyclo[10.8.0.03,9.014,19]icosane (CID 122207089) is (1R,3S,6R,7S,9R,12S,14R,19S)-17,17-ditert-butyl-6-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,8,13,16,18-pentaoxa-17-silatetracyclo[10.8.0.03,9.014,19]icosane.
What is the SMILES notation for (1R,3S,6R,7S,9R,12S,14R,19S)-17,17-ditert-butyl-6-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,8,13,16,18-pentaoxa-17-silatetracyclo[10.8.0.03,9.014,19]icosane?
The canonical SMILES for (1R,3S,6R,7S,9R,12S,14R,19S)-17,17-ditert-butyl-6-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,8,13,16,18-pentaoxa-17-silatetracyclo[10.8.0.03,9.014,19]icosane is CC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@H]3CC[C@H]4O[C@@H](CCOCc5ccccc5)[C@H](OCc5ccccc5)CC[C@@H]4O[C@@H]3C[C@@H]2O1.
What is the InChIKey of (1R,3S,6R,7S,9R,12S,14R,19S)-17,17-ditert-butyl-6-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,8,13,16,18-pentaoxa-17-silatetracyclo[10.8.0.03,9.014,19]icosane?
The InChIKey is DQAIUUJXPNYDKP-RKNMUDQRSA-N. The full InChI is InChI=1S/C38H56O7Si/c1-37(2,3)46(38(4,5)6)41-26-36-35(45-46)23-34-32(44-36)20-19-30-31(43-34)18-17-29(40-25-28-15-11-8-12-16-28)33(42-30)21-22-39-24-27-13-9-7-10-14-27/h7-16,29-36H,17-26H2,1-6H3/t29-,30-,31+,32+,33+,34-,35+,36-/m1/s1.
What are the key properties of (1R,3S,6R,7S,9R,12S,14R,19S)-17,17-ditert-butyl-6-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,8,13,16,18-pentaoxa-17-silatetracyclo[10.8.0.03,9.014,19]icosane?
(1R,3S,6R,7S,9R,12S,14R,19S)-17,17-ditert-butyl-6-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,8,13,16,18-pentaoxa-17-silatetracyclo[10.8.0.03,9.014,19]icosane has a molecular weight of 652.95 g/mol, XLogP of 7.89, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6R,7S,9R,12S,14R,19S)-17,17-ditert-butyl-6-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,8,13,16,18-pentaoxa-17-silatetracyclo[10.8.0.03,9.014,19]icosane is sourced from PubChem (CID 122207089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).