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

C39H60O7Si — CID 11193188

IUPAC2-[(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
SMILESCC(C)[Si](O[C@@H]1C[C@@H]2O[C@@H]3C[C@H](OCc4ccccc4)[C@@](C)(CCOCc4ccccc4)O[C@H]3C[C@H]2O[C@H]1CCO)(C(C)C)C(C)C
InChIInChI=1S/C39H60O7Si/c1-27(2)47(28(3)4,29(5)6)46-37-23-34-33(43-32(37)18-20-40)22-36-35(44-34)24-38(42-26-31-16-12-9-13-17-31)39(7,45-36)19-21-41-25-30-14-10-8-11-15-30/h8-17,27-29,32-38,40H,18-26H2,1-7H3/t32-,33+,34-,35+,36-,37+,38-,39+/m0/s1
InChIKeyRQJCGZOLBCWVQF-BXJRGKPSSA-N
MW668.99 g/mol
LogP7.98
Rot. Bonds15

About 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

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 (PubChem CID 11193188) has the molecular formula C39H60O7Si and a molecular weight of 668.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID11193188
Molecular FormulaC39H60O7Si
Molecular Weight668.99 g/mol
Exact Mass668.41
IUPAC Name2-[(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
SMILESCC(C)[Si](O[C@@H]1C[C@@H]2O[C@@H]3C[C@H](OCc4ccccc4)[C@@](C)(CCOCc4ccccc4)O[C@H]3C[C@H]2O[C@H]1CCO)(C(C)C)C(C)C
InChIInChI=1S/C39H60O7Si/c1-27(2)47(28(3)4,29(5)6)46-37-23-34-33(43-32(37)18-20-40)22-36-35(44-34)24-38(42-26-31-16-12-9-13-17-31)39(7,45-36)19-21-41-25-30-14-10-8-11-15-30/h8-17,27-29,32-38,40H,18-26H2,1-7H3/t32-,33+,34-,35+,36-,37+,38-,39+/m0/s1
InChIKeyRQJCGZOLBCWVQF-BXJRGKPSSA-N
XLogP7.98
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.99
LogP ≤ 57.98
H-Bond Donors ≤ 51
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 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 with MolForge

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Related Compounds

(1R,3R,6S,7R,9S,11R,13S,15S,17R,19S)-7-(hydroxymethyl)-15-(2-phenylmethoxyethyl)-19-tri(propan-2-yl)silyloxy-2,8,12,16-tetraoxatetracyclo[9.8.0.03,9.013,17]nonadecane-1,6-diol
CID 134882610
(2R,4Z,7R,8S)-7-[(4-methoxyphenyl)methoxy]-8-methyl-2-(phenylmethoxymethyl)-8-[2-tri(propan-2-yl)silyloxyethyl]-2,3,6,7-tetrahydrooxocin-3-ol
CID 11714130
(4R,5R,6R)-5-phenylmethoxy-4-tri(propan-2-yl)silyloxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-2-ol
CID 139261347
tri(propan-2-yl)-[[(1R,3R,4S,5R,6S,8R,10S,12R,13S)-1,5,12-trimethyl-4,13-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methoxy]silane
CID 51051295
(1S,3R,5S,6R,8S,10R,12S,13R)-6-ethenyl-6-methyl-13-tri(propan-2-yl)silyloxy-12-[2-tri(propan-2-yl)silyloxyethyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-ol
CID 11411046
[(2R,3R,7R,8S)-8-[4-[(2R,3S,4S,6R)-3,4-dihydroxy-6-(3-phenylmethoxypropyl)oxan-2-yl]-2-oxobutyl]-7-[(4-methoxyphenyl)methoxy]-8-methyl-3-tri(propan-2-yl)silyloxyoxocan-2-yl]methyl 2,2-dimethylpropanoate
CID 11707780
(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
2-[(4S,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]ethanol
CID 25058663
2-phenylmethoxy-4-tri(propan-2-yl)silyloxycyclopentan-1-ol
CID 169088344
(2R,3S,5R,6S)-2-(hydroxymethyl)-5-[(4-methoxyphenyl)methoxy]-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,6-dimethyloxan-3-ol
CID 11305715
[(1S,3R,5S,7R,8S,10R,12S,14R,16S,19R,20S,22R)-20-[[(2S,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxiran-2-yl]methyl]-7,19-dimethyl-8-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,6,11,15,21-pentaoxapentacyclo[12.9.0.03,12.05,10.016,22]tricosan-19-yl]oxy-trimethylsilane
CID 11182421
[1-[(2R,3S,5R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-ethenyl-5-[(4-methoxyphenyl)methoxy]-2,6-dimethyloxan-3-yl]oxy-2-[(1R,3S,5R,6S,8R,10S,12R,13S)-12-methyl-13-phenylmethoxy-12-(2-phenylmethoxyethyl)-5-[(Z)-3-tributylstannylprop-1-enoxy]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]ethyl] 2-chloroacetate
CID 11205669

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[Si](O[C@@H]1C[C@@H]2O[C@@H]3C[C@H](OCc4ccccc4)[C@@](C)(CCOCc4ccccc4)O[C@H]3C[C@H]2O[C@H]1CCO)(C(C)C)C(C)C.
What is the InChIKey of 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?
The InChIKey is RQJCGZOLBCWVQF-BXJRGKPSSA-N. The full InChI is InChI=1S/C39H60O7Si/c1-27(2)47(28(3)4,29(5)6)46-37-23-34-33(43-32(37)18-20-40)22-36-35(44-34)24-38(42-26-31-16-12-9-13-17-31)39(7,45-36)19-21-41-25-30-14-10-8-11-15-30/h8-17,27-29,32-38,40H,18-26H2,1-7H3/t32-,33+,34-,35+,36-,37+,38-,39+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 668.99 g/mol, XLogP of 7.98, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11193188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).