2-[(1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]acetic acid

C36H52O8Si — CID 16720254

IUPAC2-[(1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]acetic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H]2O[C@@H]3C[C@H](OCc4ccccc4)[C@@H](COCc4ccccc4)O[C@@]3(C)C[C@@]2(C)O[C@H]1CC(=O)O
InChIInChI=1S/C36H52O8Si/c1-34(2,3)45(6,7)44-29-19-32-35(4,42-28(29)20-33(37)38)24-36(5)31(41-32)18-27(40-22-26-16-12-9-13-17-26)30(43-36)23-39-21-25-14-10-8-11-15-25/h8-17,27-32H,18-24H2,1-7H3,(H,37,38)/t27-,28-,29+,30+,31+,32-,35+,36-/m0/s1
InChIKeyHTBDJTSDVSXHMN-PLNQXNOHSA-N
MW640.89 g/mol
LogP6.91
Rot. Bonds11

About 2-[(1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]acetic acid

2-[(1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]acetic acid (PubChem CID 16720254) has the molecular formula C36H52O8Si and a molecular weight of 640.89 g/mol. Its IUPAC name is 2-[(1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]acetic acid
PubChem CID16720254
Molecular FormulaC36H52O8Si
Molecular Weight640.89 g/mol
Exact Mass640.34
IUPAC Name2-[(1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]acetic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H]2O[C@@H]3C[C@H](OCc4ccccc4)[C@@H](COCc4ccccc4)O[C@@]3(C)C[C@@]2(C)O[C@H]1CC(=O)O
InChIInChI=1S/C36H52O8Si/c1-34(2,3)45(6,7)44-29-19-32-35(4,42-28(29)20-33(37)38)24-36(5)31(41-32)18-27(40-22-26-16-12-9-13-17-26)30(43-36)23-39-21-25-14-10-8-11-15-25/h8-17,27-32H,18-24H2,1-7H3,(H,37,38)/t27-,28-,29+,30+,31+,32-,35+,36-/m0/s1
InChIKeyHTBDJTSDVSXHMN-PLNQXNOHSA-N
XLogP6.91
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.89
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]acetic acid with MolForge

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Related Compounds

(1S,3R,8S,10R,12S,14S)-6-[[(1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]-1,3-dimethyl-14-phenylmethoxy-12-(3-phenylmethoxypropyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-ol
CID 16720256
[(1R,3S,5R,6R,7S,8R,10R,12R,14R,15R,17R)-14-[tert-butyl(dimethyl)silyl]oxy-10-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,9,11-tetraoxapentacyclo[10.4.1.01,10.03,8.015,17]heptadecan-17-yl]methanol
CID 56965145
(2R,4aR,6S,7R,8aS)-4a-methyl-2-phenyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine
CID 11669788
[(2R,3S,4aR,6S,7R,8aS)-6-[(Z)-3-(benzenesulfonyl)prop-2-enyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-7-yl]oxy-tert-butyl-dimethylsilane
CID 71537129
[(2S,3R,4S,5R,6R)-2-[[(1R,3R,6R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-9-(hydroxymethyl)-4-methyl-5-oxatricyclo[4.2.1.03,9]nonan-3-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-chloro-2-methylpropanoate
CID 139257708
(2R,3S,5R,6S)-2-(hydroxymethyl)-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-ol
CID 11675149
(2R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol
CID 71166590
2-[(2R,3R,4R,5R,6R)-4-acetyloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 11226405
tert-butyl-dimethyl-[[(1S,3R,5R,6S)-1-methyl-3-(phenylmethoxymethyl)-2,7-dioxabicyclo[4.1.0]heptan-5-yl]oxy]silane
CID 11382951
(2R,4R,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 134841401
2-[(2S,3S,5S)-5-methyl-3-phenylmethoxyoxolan-2-yl]acetic acid
CID 23726629
(3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol
CID 101106224

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]acetic acid?
The IUPAC name of 2-[(1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]acetic acid (CID 16720254) is 2-[(1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]acetic acid.
What is the SMILES notation for 2-[(1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]acetic acid?
The canonical SMILES for 2-[(1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]acetic acid is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H]2O[C@@H]3C[C@H](OCc4ccccc4)[C@@H](COCc4ccccc4)O[C@@]3(C)C[C@@]2(C)O[C@H]1CC(=O)O.
What is the InChIKey of 2-[(1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]acetic acid?
The InChIKey is HTBDJTSDVSXHMN-PLNQXNOHSA-N. The full InChI is InChI=1S/C36H52O8Si/c1-34(2,3)45(6,7)44-29-19-32-35(4,42-28(29)20-33(37)38)24-36(5)31(41-32)18-27(40-22-26-16-12-9-13-17-26)30(43-36)23-39-21-25-14-10-8-11-15-25/h8-17,27-32H,18-24H2,1-7H3,(H,37,38)/t27-,28-,29+,30+,31+,32-,35+,36-/m0/s1.
What are the key properties of 2-[(1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]acetic acid?
2-[(1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]acetic acid has a molecular weight of 640.89 g/mol, XLogP of 6.91, 11 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)-5-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]acetic acid is sourced from PubChem (CID 16720254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).